3-[(6S,9S,21R,27S,30S,33S)-21-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-9-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-9,21,24-trimethyl-6-(2-methylpropyl)-4,7,22,25,28,31,34-heptaoxo-5,8,23,26,29,32-hexazaspiro[2.32]pentatriacont-13-en-33-yl]propanoic acid

C73H100N12O15 — CID 158254625

IUPAC3-[(6S,9S,21R,27S,30S,33S)-21-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-9-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-9,21,24-trimethyl-6-(2-methylpropyl)-4,7,22,25,28,31,34-heptaoxo-5,8,23,26,29,32-hexazaspiro[2.32]pentatriacont-13-en-33-yl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCCC=CCCC[C@@](C)(C(=O)N[C@@H](C)C(=O)NC(C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)C2(CC2)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(C)NC1=O
InChIInChI=1S/C73H100N12O15/c1-43(2)37-55-66(96)84-71(7,68(98)77-45(4)62(92)76-44(3)61(74)91)33-21-14-12-10-9-11-13-15-22-34-72(8,85-67(97)57(79-47(6)86)38-48-23-17-16-18-24-48)69(99)78-46(5)63(93)81-56(39-49-27-29-51(87)30-28-49)64(94)82-58(40-50-42-75-53-26-20-19-25-52(50)53)65(95)80-54(31-32-60(89)90)59(88)41-73(35-36-73)70(100)83-55/h10,12,16-20,23-30,42-46,54-58,75,87H,9,11,13-15,21-22,31-41H2,1-8H3,(H2,74,91)(H,76,92)(H,77,98)(H,78,99)(H,79,86)(H,80,95)(H,81,93)(H,82,94)(H,83,100)(H,84,96)(H,85,97)(H,89,90)/t44?,45-,46?,54-,55-,56-,57-,58-,71-,72+/m0/s1
InChIKeyGRMBXFIVSCKVHI-BFZQXPBMSA-N
MW1385.67 g/mol
LogP3.83
Rot. Bonds19

About 3-[(6S,9S,21R,27S,30S,33S)-21-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-9-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-9,21,24-trimethyl-6-(2-methylpropyl)-4,7,22,25,28,31,34-heptaoxo-5,8,23,26,29,32-hexazaspiro[2.32]pentatriacont-13-en-33-yl]propanoic acid

3-[(6S,9S,21R,27S,30S,33S)-21-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-9-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-9,21,24-trimethyl-6-(2-methylpropyl)-4,7,22,25,28,31,34-heptaoxo-5,8,23,26,29,32-hexazaspiro[2.32]pentatriacont-13-en-33-yl]propanoic acid (PubChem CID 158254625) has the molecular formula C73H100N12O15 and a molecular weight of 1385.67 g/mol. Its IUPAC name is 3-[(6S,9S,21R,27S,30S,33S)-21-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-9-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-9,21,24-trimethyl-6-(2-methylpropyl)-4,7,22,25,28,31,34-heptaoxo-5,8,23,26,29,32-hexazaspiro[2.32]pentatriacont-13-en-33-yl]propanoic acid.

Molecular Properties

Compound Name3-[(6S,9S,21R,27S,30S,33S)-21-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-9-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-9,21,24-trimethyl-6-(2-methylpropyl)-4,7,22,25,28,31,34-heptaoxo-5,8,23,26,29,32-hexazaspiro[2.32]pentatriacont-13-en-33-yl]propanoic acid
PubChem CID158254625
Molecular FormulaC73H100N12O15
Molecular Weight1385.67 g/mol
Exact Mass1384.74
IUPAC Name3-[(6S,9S,21R,27S,30S,33S)-21-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-9-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-9,21,24-trimethyl-6-(2-methylpropyl)-4,7,22,25,28,31,34-heptaoxo-5,8,23,26,29,32-hexazaspiro[2.32]pentatriacont-13-en-33-yl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCCC=CCCC[C@@](C)(C(=O)N[C@@H](C)C(=O)NC(C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)C2(CC2)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(C)NC1=O
InChIInChI=1S/C73H100N12O15/c1-43(2)37-55-66(96)84-71(7,68(98)77-45(4)62(92)76-44(3)61(74)91)33-21-14-12-10-9-11-13-15-22-34-72(8,85-67(97)57(79-47(6)86)38-48-23-17-16-18-24-48)69(99)78-46(5)63(93)81-56(39-49-27-29-51(87)30-28-49)64(94)82-58(40-50-42-75-53-26-20-19-25-52(50)53)65(95)80-54(31-32-60(89)90)59(88)41-73(35-36-73)70(100)83-55/h10,12,16-20,23-30,42-46,54-58,75,87H,9,11,13-15,21-22,31-41H2,1-8H3,(H2,74,91)(H,76,92)(H,77,98)(H,78,99)(H,79,86)(H,80,95)(H,81,93)(H,82,94)(H,83,100)(H,84,96)(H,85,97)(H,89,90)/t44?,45-,46?,54-,55-,56-,57-,58-,71-,72+/m0/s1
InChIKeyGRMBXFIVSCKVHI-BFZQXPBMSA-N
XLogP3.83
TPSA424.48 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001385.67
LogP ≤ 53.83
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(6S,9S,21R,27S,30S,33S)-21-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-9-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-9,21,24-trimethyl-6-(2-methylpropyl)-4,7,22,25,28,31,34-heptaoxo-5,8,23,26,29,32-hexazaspiro[2.32]pentatriacont-13-en-33-yl]propanoic acid with MolForge

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Related Compounds

3-[(2S,11S,14S,20S,24E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid
CID 171360845
3-[(2S,8S,11S,14S,17R,20S,24E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(2-methylpropyl)-3,6,9,12,13,18,33-heptaoxo-1,4,7,10,15,19-hexazacyclotritriacont-24-en-2-yl]propanoic acid
CID 157174511
3-[(2S,8S,14S,17R,20S,24E,32S)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(2-methylpropyl)-3,6,9,12,13,18,33-heptaoxo-1,4,7,10,15,19-hexazacyclotritriacont-24-en-2-yl]propanoic acid
CID 158039733
3-[(2S,8S,12S,15S,19E,27S)-15-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid
CID 158472244
4-[[(2S,5S,8R,11S,14S,17R,20S,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-2-(2-carboxyethyl)-17-(cyclobutylmethyl)-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,10,13,19-pentazacyclotritriacont-24-en-5-yl]methyl]benzoic acid
CID 160736443
3-[(2S,8S,14S,17R,20S,24E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(3-methylbutyl)-3,6,9,12,13,18,33-heptaoxo-1,4,7,10,15,19-hexazacyclotritriacont-24-en-2-yl]propanoic acid
CID 159898144
3-[(3S,9S,12R,15S,19E,27R,30S,33S)-15-[[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-9-(3-amino-3-oxopropyl)-33-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-6,15,27-trimethyl-12-(2-methylpropyl)-4,7,8,13,28,31,32-heptaoxo-27-(2-oxopropylamino)-1,2,5,10,14,29-hexazacyclotritriacont-19-en-30-yl]propanoic acid
CID 162224219
3-[(2S,8S,12S,15S,19E,27S)-15-[[(2S)-1-[[1-[[(2S,5S)-5-[2-[(2R,5S)-6-amino-5-methyl-3,6-dioxohexan-2-yl]hydrazinyl]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid
CID 159793891
3-[(2S,8S,11S,14S,17R,20S,24E,32R)-20-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-32-[[(2R)-2-[(3,4-difluorophenyl)methyl]-4-oxopentanoyl]amino]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(3-methylbutyl)-3,6,9,12,13,18,33-heptaoxo-1,4,7,10,15,19-hexazacyclotritriacont-24-en-2-yl]propanoic acid
CID 160871614
(2S)-2-[[(2S,5S,11S,15E,20S)-20-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5,11,20-trimethyl-2-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 73350564
(3R,6S,12R,15S,22E,27S)-15-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-3-(2-methylpropyl)-2,7,8,11,14-pentaoxo-1,5,10-triazacycloheptacos-22-ene-27-carboxamide
CID 159241695
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21R,28Z,33S)-33-[[(2S)-5-amino-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-9-(3-carbamimidamidopropyl)-12-(1H-indol-3-ylmethyl)-21,33-dimethyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-28-en-21-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide
CID 171352865

Frequently Asked Questions

What is the IUPAC name of 3-[(6S,9S,21R,27S,30S,33S)-21-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-9-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-9,21,24-trimethyl-6-(2-methylpropyl)-4,7,22,25,28,31,34-heptaoxo-5,8,23,26,29,32-hexazaspiro[2.32]pentatriacont-13-en-33-yl]propanoic acid?
The IUPAC name of 3-[(6S,9S,21R,27S,30S,33S)-21-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-9-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-9,21,24-trimethyl-6-(2-methylpropyl)-4,7,22,25,28,31,34-heptaoxo-5,8,23,26,29,32-hexazaspiro[2.32]pentatriacont-13-en-33-yl]propanoic acid (CID 158254625) is 3-[(6S,9S,21R,27S,30S,33S)-21-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-9-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-9,21,24-trimethyl-6-(2-methylpropyl)-4,7,22,25,28,31,34-heptaoxo-5,8,23,26,29,32-hexazaspiro[2.32]pentatriacont-13-en-33-yl]propanoic acid.
What is the SMILES notation for 3-[(6S,9S,21R,27S,30S,33S)-21-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-9-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-9,21,24-trimethyl-6-(2-methylpropyl)-4,7,22,25,28,31,34-heptaoxo-5,8,23,26,29,32-hexazaspiro[2.32]pentatriacont-13-en-33-yl]propanoic acid?
The canonical SMILES for 3-[(6S,9S,21R,27S,30S,33S)-21-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-9-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-9,21,24-trimethyl-6-(2-methylpropyl)-4,7,22,25,28,31,34-heptaoxo-5,8,23,26,29,32-hexazaspiro[2.32]pentatriacont-13-en-33-yl]propanoic acid is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCCC=CCCC[C@@](C)(C(=O)N[C@@H](C)C(=O)NC(C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)C2(CC2)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(C)NC1=O.
What is the InChIKey of 3-[(6S,9S,21R,27S,30S,33S)-21-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-9-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-9,21,24-trimethyl-6-(2-methylpropyl)-4,7,22,25,28,31,34-heptaoxo-5,8,23,26,29,32-hexazaspiro[2.32]pentatriacont-13-en-33-yl]propanoic acid?
The InChIKey is GRMBXFIVSCKVHI-BFZQXPBMSA-N. The full InChI is InChI=1S/C73H100N12O15/c1-43(2)37-55-66(96)84-71(7,68(98)77-45(4)62(92)76-44(3)61(74)91)33-21-14-12-10-9-11-13-15-22-34-72(8,85-67(97)57(79-47(6)86)38-48-23-17-16-18-24-48)69(99)78-46(5)63(93)81-56(39-49-27-29-51(87)30-28-49)64(94)82-58(40-50-42-75-53-26-20-19-25-52(50)53)65(95)80-54(31-32-60(89)90)59(88)41-73(35-36-73)70(100)83-55/h10,12,16-20,23-30,42-46,54-58,75,87H,9,11,13-15,21-22,31-41H2,1-8H3,(H2,74,91)(H,76,92)(H,77,98)(H,78,99)(H,79,86)(H,80,95)(H,81,93)(H,82,94)(H,83,100)(H,84,96)(H,85,97)(H,89,90)/t44?,45-,46?,54-,55-,56-,57-,58-,71-,72+/m0/s1.
What are the key properties of 3-[(6S,9S,21R,27S,30S,33S)-21-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-9-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-9,21,24-trimethyl-6-(2-methylpropyl)-4,7,22,25,28,31,34-heptaoxo-5,8,23,26,29,32-hexazaspiro[2.32]pentatriacont-13-en-33-yl]propanoic acid?
3-[(6S,9S,21R,27S,30S,33S)-21-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-9-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-9,21,24-trimethyl-6-(2-methylpropyl)-4,7,22,25,28,31,34-heptaoxo-5,8,23,26,29,32-hexazaspiro[2.32]pentatriacont-13-en-33-yl]propanoic acid has a molecular weight of 1385.67 g/mol, XLogP of 3.83, 19 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S,9S,21R,27S,30S,33S)-21-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-9-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-9,21,24-trimethyl-6-(2-methylpropyl)-4,7,22,25,28,31,34-heptaoxo-5,8,23,26,29,32-hexazaspiro[2.32]pentatriacont-13-en-33-yl]propanoic acid is sourced from PubChem (CID 158254625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).