3-[(2S,5S,8S,11S,14S,17S,20S,24E,32R)-32-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-20-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-17-(4-aminobutyl)-2-(3-amino-3-oxopropyl)-14-(2-carboxyethyl)-8-(carboxymethyl)-3,6,9,12,15,18,33-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-5-yl]propanoic acid
C149H264N58O37 — CID 166635589
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[(2S,5S,8S,11S,14S,17S,20S,24E,32R)-32-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-20-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-17-(4-aminobutyl)-2-(3-amino-3-oxopropyl)-14-(2-carboxyethyl)-8-(carboxymethyl)-3,6,9,12,15,18,33-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-5-yl]propanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]1CCC/C=C\CCCCCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O
InChIInChI=1S/C149H264N58O37/c1-9-81(6)116(141(244)203-102(55-60-110(156)212)135(238)191-89-36-18-16-14-12-10-11-13-15-17-35-88(123(226)194-95(44-30-70-177-145(164)165)128(231)189-90(37-19-23-63-150)122(225)186-86(117(157)220)41-27-67-174-142(158)159)188-125(228)93(40-22-26-66-153)192-136(239)104(57-62-113(216)217)202-140(243)115(80(4)5)206-139(242)107(77-114(218)219)205-137(240)103(56-61-112(214)215)201-134(237)101(199-127(89)230)54-59-109(155)211)207-138(241)105(75-79(2)3)204-118(221)82(7)183-120(223)94(43-29-69-176-144(162)163)193-129(232)96(45-31-71-178-146(166)167)196-131(234)98(47-33-73-180-148(170)171)198-133(236)100(53-58-108(154)210)200-132(235)99(48-34-74-181-149(172)173)197-130(233)97(46-32-72-179-147(168)169)195-126(229)92(39-21-25-65-152)190-124(227)91(38-20-24-64-151)187-121(224)87(42-28-68-175-143(160)161)185-111(213)78-182-119(222)106(184-83(8)208)76-84-49-51-85(209)52-50-84/h11,13,49-52,79-82,86-107,115-116,209H,9-10,12,14-48,53-78,150-153H2,1-8H3,(H2,154,210)(H2,155,211)(H2,156,212)(H2,157,220)(H,182,222)(H,183,223)(H,184,208)(H,185,213)(H,186,225)(H,187,224)(H,188,228)(H,189,231)(H,190,227)(H,191,238)(H,192,239)(H,193,232)(H,194,226)(H,195,229)(H,196,234)(H,197,233)(H,198,236)(H,199,230)(H,200,235)(H,201,237)(H,202,243)(H,203,244)(H,204,221)(H,205,240)(H,206,242)(H,207,241)(H,214,215)(H,216,217)(H,218,219)(H4,158,159,174)(H4,160,161,175)(H4,162,163,176)(H4,164,165,177)(H4,166,167,178)(H4,168,169,179)(H4,170,171,180)(H4,172,173,181)/b13-11-/t81-,82-,86-,87-,88-,89+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,115-,116-/m0/s1
InChIKeyTXSXXPLAJFTHNP-BCIMCKAVSA-N
MW3460.12 g/mol
LogP-15.85
Rot. Bonds110
About 3-[(2S,5S,8S,11S,14S,17S,20S,24E,32R)-32-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-20-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-17-(4-aminobutyl)-2-(3-amino-3-oxopropyl)-14-(2-carboxyethyl)-8-(carboxymethyl)-3,6,9,12,15,18,33-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-5-yl]propanoic acid
3-[(2S,5S,8S,11S,14S,17S,20S,24E,32R)-32-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-20-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-17-(4-aminobutyl)-2-(3-amino-3-oxopropyl)-14-(2-carboxyethyl)-8-(carboxymethyl)-3,6,9,12,15,18,33-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-5-yl]propanoic acid (PubChem CID 166635589) has the molecular formula C149H264N58O37 and a molecular weight of 3460.12 g/mol. Its IUPAC name is 3-[(2S,5S,8S,11S,14S,17S,20S,24E,32R)-32-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-20-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-17-(4-aminobutyl)-2-(3-amino-3-oxopropyl)-14-(2-carboxyethyl)-8-(carboxymethyl)-3,6,9,12,15,18,33-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-5-yl]propanoic acid.
Molecular Properties
| Compound Name | 3-[(2S,5S,8S,11S,14S,17S,20S,24E,32R)-32-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-20-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-17-(4-aminobutyl)-2-(3-amino-3-oxopropyl)-14-(2-carboxyethyl)-8-(carboxymethyl)-3,6,9,12,15,18,33-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-5-yl]propanoic acid |
|---|---|
| PubChem CID | 166635589 |
| Molecular Formula | C149H264N58O37 |
| Molecular Weight | 3460.12 g/mol |
| Exact Mass | 3458.06 |
| IUPAC Name | 3-[(2S,5S,8S,11S,14S,17S,20S,24E,32R)-32-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-20-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-17-(4-aminobutyl)-2-(3-amino-3-oxopropyl)-14-(2-carboxyethyl)-8-(carboxymethyl)-3,6,9,12,15,18,33-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-5-yl]propanoic acid |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]1CCC/C=C\CCCCCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O |
| InChI | InChI=1S/C149H264N58O37/c1-9-81(6)116(141(244)203-102(55-60-110(156)212)135(238)191-89-36-18-16-14-12-10-11-13-15-17-35-88(123(226)194-95(44-30-70-177-145(164)165)128(231)189-90(37-19-23-63-150)122(225)186-86(117(157)220)41-27-67-174-142(158)159)188-125(228)93(40-22-26-66-153)192-136(239)104(57-62-113(216)217)202-140(243)115(80(4)5)206-139(242)107(77-114(218)219)205-137(240)103(56-61-112(214)215)201-134(237)101(199-127(89)230)54-59-109(155)211)207-138(241)105(75-79(2)3)204-118(221)82(7)183-120(223)94(43-29-69-176-144(162)163)193-129(232)96(45-31-71-178-146(166)167)196-131(234)98(47-33-73-180-148(170)171)198-133(236)100(53-58-108(154)210)200-132(235)99(48-34-74-181-149(172)173)197-130(233)97(46-32-72-179-147(168)169)195-126(229)92(39-21-25-65-152)190-124(227)91(38-20-24-64-151)187-121(224)87(42-28-68-175-143(160)161)185-111(213)78-182-119(222)106(184-83(8)208)76-84-49-51-85(209)52-50-84/h11,13,49-52,79-82,86-107,115-116,209H,9-10,12,14-48,53-78,150-153H2,1-8H3,(H2,154,210)(H2,155,211)(H2,156,212)(H2,157,220)(H,182,222)(H,183,223)(H,184,208)(H,185,213)(H,186,225)(H,187,224)(H,188,228)(H,189,231)(H,190,227)(H,191,238)(H,192,239)(H,193,232)(H,194,226)(H,195,229)(H,196,234)(H,197,233)(H,198,236)(H,199,230)(H,200,235)(H,201,237)(H,202,243)(H,203,244)(H,204,221)(H,205,240)(H,206,242)(H,207,241)(H,214,215)(H,216,217)(H,218,219)(H4,158,159,174)(H4,160,161,175)(H4,162,163,176)(H4,164,165,177)(H4,166,167,178)(H4,168,169,179)(H4,170,171,180)(H4,172,173,181)/b13-11-/t81-,82-,86-,87-,88-,89+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,115-,116-/m0/s1 |
| InChIKey | TXSXXPLAJFTHNP-BCIMCKAVSA-N |
| XLogP | -15.85 |
| TPSA | 1660.37 Ų |
| H-Bond Donors | 62 |
| H-Bond Acceptors | 46 |
| Rotatable Bonds | 110 |
| Heavy Atoms | 244 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3460.12 |
| LogP ≤ 5 | -15.85 |
| H-Bond Donors ≤ 5 | 62 |
| H-Bond Acceptors ≤ 10 | 46 |
Frequently Asked Questions
What is the IUPAC name of 3-[(2S,5S,8S,11S,14S,17S,20S,24E,32R)-32-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-20-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-17-(4-aminobutyl)-2-(3-amino-3-oxopropyl)-14-(2-carboxyethyl)-8-(carboxymethyl)-3,6,9,12,15,18,33-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-5-yl]propanoic acid?
The IUPAC name of 3-[(2S,5S,8S,11S,14S,17S,20S,24E,32R)-32-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-20-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-17-(4-aminobutyl)-2-(3-amino-3-oxopropyl)-14-(2-carboxyethyl)-8-(carboxymethyl)-3,6,9,12,15,18,33-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-5-yl]propanoic acid (CID 166635589) is 3-[(2S,5S,8S,11S,14S,17S,20S,24E,32R)-32-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-20-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-17-(4-aminobutyl)-2-(3-amino-3-oxopropyl)-14-(2-carboxyethyl)-8-(carboxymethyl)-3,6,9,12,15,18,33-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-5-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,5S,8S,11S,14S,17S,20S,24E,32R)-32-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-20-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-17-(4-aminobutyl)-2-(3-amino-3-oxopropyl)-14-(2-carboxyethyl)-8-(carboxymethyl)-3,6,9,12,15,18,33-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-5-yl]propanoic acid?
The canonical SMILES for 3-[(2S,5S,8S,11S,14S,17S,20S,24E,32R)-32-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-20-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-17-(4-aminobutyl)-2-(3-amino-3-oxopropyl)-14-(2-carboxyethyl)-8-(carboxymethyl)-3,6,9,12,15,18,33-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-5-yl]propanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]1CCC/C=C\CCCCCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O.
What is the InChIKey of 3-[(2S,5S,8S,11S,14S,17S,20S,24E,32R)-32-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-20-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-17-(4-aminobutyl)-2-(3-amino-3-oxopropyl)-14-(2-carboxyethyl)-8-(carboxymethyl)-3,6,9,12,15,18,33-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-5-yl]propanoic acid?
The InChIKey is TXSXXPLAJFTHNP-BCIMCKAVSA-N. The full InChI is InChI=1S/C149H264N58O37/c1-9-81(6)116(141(244)203-102(55-60-110(156)212)135(238)191-89-36-18-16-14-12-10-11-13-15-17-35-88(123(226)194-95(44-30-70-177-145(164)165)128(231)189-90(37-19-23-63-150)122(225)186-86(117(157)220)41-27-67-174-142(158)159)188-125(228)93(40-22-26-66-153)192-136(239)104(57-62-113(216)217)202-140(243)115(80(4)5)206-139(242)107(77-114(218)219)205-137(240)103(56-61-112(214)215)201-134(237)101(199-127(89)230)54-59-109(155)211)207-138(241)105(75-79(2)3)204-118(221)82(7)183-120(223)94(43-29-69-176-144(162)163)193-129(232)96(45-31-71-178-146(166)167)196-131(234)98(47-33-73-180-148(170)171)198-133(236)100(53-58-108(154)210)200-132(235)99(48-34-74-181-149(172)173)197-130(233)97(46-32-72-179-147(168)169)195-126(229)92(39-21-25-65-152)190-124(227)91(38-20-24-64-151)187-121(224)87(42-28-68-175-143(160)161)185-111(213)78-182-119(222)106(184-83(8)208)76-84-49-51-85(209)52-50-84/h11,13,49-52,79-82,86-107,115-116,209H,9-10,12,14-48,53-78,150-153H2,1-8H3,(H2,154,210)(H2,155,211)(H2,156,212)(H2,157,220)(H,182,222)(H,183,223)(H,184,208)(H,185,213)(H,186,225)(H,187,224)(H,188,228)(H,189,231)(H,190,227)(H,191,238)(H,192,239)(H,193,232)(H,194,226)(H,195,229)(H,196,234)(H,197,233)(H,198,236)(H,199,230)(H,200,235)(H,201,237)(H,202,243)(H,203,244)(H,204,221)(H,205,240)(H,206,242)(H,207,241)(H,214,215)(H,216,217)(H,218,219)(H4,158,159,174)(H4,160,161,175)(H4,162,163,176)(H4,164,165,177)(H4,166,167,178)(H4,168,169,179)(H4,170,171,180)(H4,172,173,181)/b13-11-/t81-,82-,86-,87-,88-,89+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,115-,116-/m0/s1.
What are the key properties of 3-[(2S,5S,8S,11S,14S,17S,20S,24E,32R)-32-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-20-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-17-(4-aminobutyl)-2-(3-amino-3-oxopropyl)-14-(2-carboxyethyl)-8-(carboxymethyl)-3,6,9,12,15,18,33-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-5-yl]propanoic acid?
3-[(2S,5S,8S,11S,14S,17S,20S,24E,32R)-32-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-20-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-17-(4-aminobutyl)-2-(3-amino-3-oxopropyl)-14-(2-carboxyethyl)-8-(carboxymethyl)-3,6,9,12,15,18,33-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-5-yl]propanoic acid has a molecular weight of 3460.12 g/mol, XLogP of -15.85, 110 rotatable bonds, 62 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S,8S,11S,14S,17S,20S,24E,32R)-32-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-20-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-17-(4-aminobutyl)-2-(3-amino-3-oxopropyl)-14-(2-carboxyethyl)-8-(carboxymethyl)-3,6,9,12,15,18,33-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-5-yl]propanoic acid is sourced from PubChem (CID 166635589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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- PubChem CID 166635589 — identifiers, structure, computed properties (public domain)
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