(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]-24-[3-[[2-amino-3-(1,3-thiazol-5-yl)propanoyl]amino]propyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid

C78H109N19O26S — CID 73348524

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]-24-[3-[[2-amino-3-(1,3-thiazol-5-yl)propanoyl]amino]propyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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]-24-[3-[[2-amino-3-(1,3-thiazol-5-yl)propanoyl]amino]propyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid (PubChem CID 73348524) has the molecular formula C78H109N19O26S and a molecular weight of 1760.90 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]-24-[3-[[2-amino-3-(1,3-thiazol-5-yl)propanoyl]amino]propyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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]-24-[3-[[2-amino-3-(1,3-thiazol-5-yl)propanoyl]amino]propyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid
• PubChem CID: 73348524
• Molecular Formula: C78H109N19O26S
• Molecular Weight: 1760.90 g/mol
• Exact Mass: 1759.75
• 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]-24-[3-[[2-amino-3-(1,3-thiazol-5-yl)propanoyl]amino]propyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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)C(N)Cc2cncs2)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/C78H109N19O26S/c1-5-6-7-8-9-10-11-22-59(102)89-51(27-42-33-84-48-20-15-13-17-44(42)48)73(117)93-52(30-58(81)101)74(118)91-50(23-25-98)71(115)97-66-41(4)123-78(122)55(29-57(100)45-18-12-14-19-46(45)79)95-77(121)65(39(2)26-62(105)106)96-75(119)56(37-99)90-61(104)35-85-69(113)53(31-63(107)108)92-67(111)40(3)87-72(116)54(32-64(109)110)94-70(114)49(88-60(103)36-86-76(66)120)21-16-24-83-68(112)47(80)28-43-34-82-38-124-43/h12-15,17-20,33-34,38-41,47,49-56,65-66,84,98-99H,5-11,16,21-32,35-37,79-80H2,1-4H3,(H2,81,101)(H,83,112)(H,85,113)(H,86,120)(H,87,116)(H,88,103)(H,89,102)(H,90,104)(H,91,118)(H,92,111)(H,93,117)(H,94,114)(H,95,121)(H,96,119)(H,97,115)(H,105,106)(H,107,108)(H,109,110)/t39-,40-,41-,47?,49+,50+,51+,52+,53+,54+,55+,56-,65+,66+/m1/s1
• InChIKey: AIFZKPFXETYDKG-BBJTWQNASA-N
• XLogP: -5.53
• TPSA: 726.94 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 27
• Rotatable Bonds: 39
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1760.90
LogP ≤ 5	-5.53
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'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]-24-[3-[[2-amino-3-(1,3-thiazol-5-yl)propanoyl]amino]propyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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]-24-[3-[[2-amino-3-(1,3-thiazol-5-yl)propanoyl]amino]propyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid (CID 73348524) 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]-24-[3-[[2-amino-3-(1,3-thiazol-5-yl)propanoyl]amino]propyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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]-24-[3-[[2-amino-3-(1,3-thiazol-5-yl)propanoyl]amino]propyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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]-24-[3-[[2-amino-3-(1,3-thiazol-5-yl)propanoyl]amino]propyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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)C(N)Cc2cncs2)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]-24-[3-[[2-amino-3-(1,3-thiazol-5-yl)propanoyl]amino]propyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid?

The InChIKey is AIFZKPFXETYDKG-BBJTWQNASA-N. The full InChI is InChI=1S/C78H109N19O26S/c1-5-6-7-8-9-10-11-22-59(102)89-51(27-42-33-84-48-20-15-13-17-44(42)48)73(117)93-52(30-58(81)101)74(118)91-50(23-25-98)71(115)97-66-41(4)123-78(122)55(29-57(100)45-18-12-14-19-46(45)79)95-77(121)65(39(2)26-62(105)106)96-75(119)56(37-99)90-61(104)35-85-69(113)53(31-63(107)108)92-67(111)40(3)87-72(116)54(32-64(109)110)94-70(114)49(88-60(103)36-86-76(66)120)21-16-24-83-68(112)47(80)28-43-34-82-38-124-43/h12-15,17-20,33-34,38-41,47,49-56,65-66,84,98-99H,5-11,16,21-32,35-37,79-80H2,1-4H3,(H2,81,101)(H,83,112)(H,85,113)(H,86,120)(H,87,116)(H,88,103)(H,89,102)(H,90,104)(H,91,118)(H,92,111)(H,93,117)(H,94,114)(H,95,121)(H,96,119)(H,97,115)(H,105,106)(H,107,108)(H,109,110)/t39-,40-,41-,47?,49+,50+,51+,52+,53+,54+,55+,56-,65+,66+/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]-24-[3-[[2-amino-3-(1,3-thiazol-5-yl)propanoyl]amino]propyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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]-24-[3-[[2-amino-3-(1,3-thiazol-5-yl)propanoyl]amino]propyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid has a molecular weight of 1760.90 g/mol, XLogP of -5.53, 39 rotatable bonds, 23 hydrogen bond donors, and 27 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]-24-[3-[[2-amino-3-(1,3-thiazol-5-yl)propanoyl]amino]propyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid is sourced from PubChem (CID 73348524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).