(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,24,27,30-octazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-6-[[(2S)-1-[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

C142H225N45O31S2 — CID 70687428

IUPAC(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,24,27,30-octazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-6-[[(2S)-1-[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](N)CCCN/C(N)=N/[H])CSSC[C@@H](C(=O)N[C@@H](CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)O)CC1=O
InChIInChI=1S/C142H225N45O31S2/c1-78(2)66-100(175-127(208)106(74-189)181-132(213)113(79(3)4)184-131(212)111-38-22-63-185(111)133(214)91(147)26-7-11-53-143)121(202)180-105(73-188)126(207)177-101(68-80-40-47-87(191)48-41-80)122(203)172-97(35-20-62-166-142(158)159)120(201)182-107(75-190)135(216)186-64-21-36-109(186)129(210)160-56-14-10-30-99(136(217)218)174-114(195)86-72-112(194)92(31-16-58-162-138(150)151)167-116(197)95(33-18-60-164-140(154)155)170-124(205)103(70-82-44-51-89(193)52-45-82)179-130(211)110-37-23-65-187(110)134(215)98(29-9-13-55-145)173-118(199)93(28-8-12-54-144)169-117(198)96(34-19-61-165-141(156)157)171-123(204)102(69-81-42-49-88(192)50-43-81)178-128(209)108(77-220-219-76-86)183-125(206)104(71-83-39-46-84-24-5-6-25-85(84)67-83)176-119(200)94(32-17-59-163-139(152)153)168-115(196)90(146)27-15-57-161-137(148)149/h5-6,24-25,39-52,67,78-79,86,90-111,113,188-193H,7-23,26-38,53-66,68-77,143-147H2,1-4H3,(H,160,210)(H,167,197)(H,168,196)(H,169,198)(H,170,205)(H,171,204)(H,172,203)(H,173,199)(H,174,195)(H,175,208)(H,176,200)(H,177,207)(H,178,209)(H,179,211)(H,180,202)(H,181,213)(H,182,201)(H,183,206)(H,184,212)(H,217,218)(H4,148,149,161)(H4,150,151,162)(H4,152,153,163)(H4,154,155,164)(H4,156,157,165)(H4,158,159,166)/t86-,90-,91-,92-,93-,94-,95-,96-,97-,98+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,113-/m0/s1
InChIKeyPLIAGBFGSWWMDH-CWYJJERCSA-N
MW3122.78 g/mol
LogP-9.43
Rot. Bonds81

About (2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,24,27,30-octazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-6-[[(2S)-1-[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,24,27,30-octazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-6-[[(2S)-1-[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 70687428) has the molecular formula C142H225N45O31S2 and a molecular weight of 3122.78 g/mol. Its IUPAC name is (2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,24,27,30-octazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-6-[[(2S)-1-[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,24,27,30-octazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-6-[[(2S)-1-[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
PubChem CID70687428
Molecular FormulaC142H225N45O31S2
Molecular Weight3122.78 g/mol
Exact Mass3120.69
IUPAC Name(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,24,27,30-octazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-6-[[(2S)-1-[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](N)CCCN/C(N)=N/[H])CSSC[C@@H](C(=O)N[C@@H](CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)O)CC1=O
InChIInChI=1S/C142H225N45O31S2/c1-78(2)66-100(175-127(208)106(74-189)181-132(213)113(79(3)4)184-131(212)111-38-22-63-185(111)133(214)91(147)26-7-11-53-143)121(202)180-105(73-188)126(207)177-101(68-80-40-47-87(191)48-41-80)122(203)172-97(35-20-62-166-142(158)159)120(201)182-107(75-190)135(216)186-64-21-36-109(186)129(210)160-56-14-10-30-99(136(217)218)174-114(195)86-72-112(194)92(31-16-58-162-138(150)151)167-116(197)95(33-18-60-164-140(154)155)170-124(205)103(70-82-44-51-89(193)52-45-82)179-130(211)110-37-23-65-187(110)134(215)98(29-9-13-55-145)173-118(199)93(28-8-12-54-144)169-117(198)96(34-19-61-165-141(156)157)171-123(204)102(69-81-42-49-88(192)50-43-81)178-128(209)108(77-220-219-76-86)183-125(206)104(71-83-39-46-84-24-5-6-25-85(84)67-83)176-119(200)94(32-17-59-163-139(152)153)168-115(196)90(146)27-15-57-161-137(148)149/h5-6,24-25,39-52,67,78-79,86,90-111,113,188-193H,7-23,26-38,53-66,68-77,143-147H2,1-4H3,(H,160,210)(H,167,197)(H,168,196)(H,169,198)(H,170,205)(H,171,204)(H,172,203)(H,173,199)(H,174,195)(H,175,208)(H,176,200)(H,177,207)(H,178,209)(H,179,211)(H,180,202)(H,181,213)(H,182,201)(H,183,206)(H,184,212)(H,217,218)(H4,148,149,161)(H4,150,151,162)(H4,152,153,163)(H4,154,155,164)(H4,156,157,165)(H4,158,159,166)/t86-,90-,91-,92-,93-,94-,95-,96-,97-,98+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,113-/m0/s1
InChIKeyPLIAGBFGSWWMDH-CWYJJERCSA-N
XLogP-9.43
TPSA1291.08 Ų
H-Bond Donors49
H-Bond Acceptors43
Rotatable Bonds81
Heavy Atoms220
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003122.78
LogP ≤ 5-9.43
H-Bond Donors ≤ 549
H-Bond Acceptors ≤ 1043

Analyze (2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,24,27,30-octazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-6-[[(2S)-1-[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,24,27,30-octazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-6-[[(2S)-1-[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,24,27,30-octazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-6-[[(2S)-1-[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 70687428) is (2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,24,27,30-octazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-6-[[(2S)-1-[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,24,27,30-octazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-6-[[(2S)-1-[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,24,27,30-octazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-6-[[(2S)-1-[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](N)CCCN/C(N)=N/[H])CSSC[C@@H](C(=O)N[C@@H](CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)O)CC1=O.
What is the InChIKey of (2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,24,27,30-octazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-6-[[(2S)-1-[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
The InChIKey is PLIAGBFGSWWMDH-CWYJJERCSA-N. The full InChI is InChI=1S/C142H225N45O31S2/c1-78(2)66-100(175-127(208)106(74-189)181-132(213)113(79(3)4)184-131(212)111-38-22-63-185(111)133(214)91(147)26-7-11-53-143)121(202)180-105(73-188)126(207)177-101(68-80-40-47-87(191)48-41-80)122(203)172-97(35-20-62-166-142(158)159)120(201)182-107(75-190)135(216)186-64-21-36-109(186)129(210)160-56-14-10-30-99(136(217)218)174-114(195)86-72-112(194)92(31-16-58-162-138(150)151)167-116(197)95(33-18-60-164-140(154)155)170-124(205)103(70-82-44-51-89(193)52-45-82)179-130(211)110-37-23-65-187(110)134(215)98(29-9-13-55-145)173-118(199)93(28-8-12-54-144)169-117(198)96(34-19-61-165-141(156)157)171-123(204)102(69-81-42-49-88(192)50-43-81)178-128(209)108(77-220-219-76-86)183-125(206)104(71-83-39-46-84-24-5-6-25-85(84)67-83)176-119(200)94(32-17-59-163-139(152)153)168-115(196)90(146)27-15-57-161-137(148)149/h5-6,24-25,39-52,67,78-79,86,90-111,113,188-193H,7-23,26-38,53-66,68-77,143-147H2,1-4H3,(H,160,210)(H,167,197)(H,168,196)(H,169,198)(H,170,205)(H,171,204)(H,172,203)(H,173,199)(H,174,195)(H,175,208)(H,176,200)(H,177,207)(H,178,209)(H,179,211)(H,180,202)(H,181,213)(H,182,201)(H,183,206)(H,184,212)(H,217,218)(H4,148,149,161)(H4,150,151,162)(H4,152,153,163)(H4,154,155,164)(H4,156,157,165)(H4,158,159,166)/t86-,90-,91-,92-,93-,94-,95-,96-,97-,98+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,113-/m0/s1.
What are the key properties of (2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,24,27,30-octazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-6-[[(2S)-1-[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,24,27,30-octazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-6-[[(2S)-1-[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 3122.78 g/mol, XLogP of -9.43, 81 rotatable bonds, 49 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,24,27,30-octazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-6-[[(2S)-1-[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 70687428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).