(3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid

C84H113N19O26 — CID 73354588

About (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid

(3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid (PubChem CID 73354588) has the molecular formula C84H113N19O26 and a molecular weight of 1804.93 g/mol. Its IUPAC name is (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid
• PubChem CID: 73354588
• Molecular Formula: C84H113N19O26
• Molecular Weight: 1804.93 g/mol
• Exact Mass: 1803.81
• IUPAC Name: (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid
• SMILES: CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C2Cc3c([nH]c4ccccc34)CN2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C
• InChI: InChI=1S/C84H113N19O26/c1-5-6-7-8-9-10-11-26-65(108)95-56(31-45-37-88-51-23-16-13-19-46(45)51)79(123)99-57(34-64(86)107)80(124)97-54(27-29-104)77(121)103-72-44(4)129-84(128)60(33-63(106)48-21-12-15-22-50(48)85)101-83(127)71(42(2)30-68(111)112)102-81(125)62(41-105)96-67(110)39-90-75(119)58(35-69(113)114)98-73(117)43(3)92-78(122)59(36-70(115)116)100-76(120)53(94-66(109)40-91-82(72)126)25-18-28-87-74(118)55-32-49-47-20-14-17-24-52(47)93-61(49)38-89-55/h12-17,19-24,37,42-44,53-60,62,71-72,88-89,93,104-105H,5-11,18,25-36,38-41,85H2,1-4H3,(H2,86,107)(H,87,118)(H,90,119)(H,91,126)(H,92,122)(H,94,109)(H,95,108)(H,96,110)(H,97,124)(H,98,117)(H,99,123)(H,100,120)(H,101,127)(H,102,125)(H,103,121)(H,111,112)(H,113,114)(H,115,116)/t42-,43-,44-,53+,54+,55?,56+,57+,58+,59+,60+,62-,71+,72+/m1/s1
• InChIKey: WJJMPCGZKYVLGV-LUOCQZEQSA-N
• XLogP: -4.36
• TPSA: 715.85 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 25
• Rotatable Bonds: 37
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1804.93
LogP ≤ 5	-4.36
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid?

The IUPAC name of (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid (CID 73354588) is (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid.

What is the SMILES notation for (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid?

The canonical SMILES for (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid is CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C2Cc3c([nH]c4ccccc34)CN2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C.

What is the InChIKey of (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid?

The InChIKey is WJJMPCGZKYVLGV-LUOCQZEQSA-N. The full InChI is InChI=1S/C84H113N19O26/c1-5-6-7-8-9-10-11-26-65(108)95-56(31-45-37-88-51-23-16-13-19-46(45)51)79(123)99-57(34-64(86)107)80(124)97-54(27-29-104)77(121)103-72-44(4)129-84(128)60(33-63(106)48-21-12-15-22-50(48)85)101-83(127)71(42(2)30-68(111)112)102-81(125)62(41-105)96-67(110)39-90-75(119)58(35-69(113)114)98-73(117)43(3)92-78(122)59(36-70(115)116)100-76(120)53(94-66(109)40-91-82(72)126)25-18-28-87-74(118)55-32-49-47-20-14-17-24-52(47)93-61(49)38-89-55/h12-17,19-24,37,42-44,53-60,62,71-72,88-89,93,104-105H,5-11,18,25-36,38-41,85H2,1-4H3,(H2,86,107)(H,87,118)(H,90,119)(H,91,126)(H,92,122)(H,94,109)(H,95,108)(H,96,110)(H,97,124)(H,98,117)(H,99,123)(H,100,120)(H,101,127)(H,102,125)(H,103,121)(H,111,112)(H,113,114)(H,115,116)/t42-,43-,44-,53+,54+,55?,56+,57+,58+,59+,60+,62-,71+,72+/m1/s1.

What are the key properties of (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid?

(3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid has a molecular weight of 1804.93 g/mol, XLogP of -4.36, 37 rotatable bonds, 24 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid is sourced from PubChem (CID 73354588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).