(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S)-24-(3-aminopropyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid

C71H97N17O25 — CID 127037066

About (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S)-24-(3-aminopropyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S)-24-(3-aminopropyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid (PubChem CID 127037066) has the molecular formula C71H97N17O25 and a molecular weight of 1588.65 g/mol. Its IUPAC name is (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S)-24-(3-aminopropyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S)-24-(3-aminopropyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
• PubChem CID: 127037066
• Molecular Formula: C71H97N17O25
• Molecular Weight: 1588.65 g/mol
• Exact Mass: 1587.68
• IUPAC Name: (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S)-24-(3-aminopropyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
• SMILES: CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O
• InChI: InChI=1S/C71H97N17O25/c1-3-4-5-6-7-8-9-20-54(91)80-45(24-37-30-74-41-17-12-10-15-39(37)41)67(108)84-46(26-53(73)90)68(109)86-49(29-60(100)101)69(110)88-52-35-113-71(112)50(25-38-31-75-42-18-13-11-16-40(38)42)87-65(106)44(21-22-57(94)95)82-70(111)51(34-89)81-56(93)33-76-62(103)47(27-58(96)97)83-61(102)36(2)78-66(107)48(28-59(98)99)85-64(105)43(19-14-23-72)79-55(92)32-77-63(52)104/h10-13,15-18,30-31,36,43-52,74-75,89H,3-9,14,19-29,32-35,72H2,1-2H3,(H2,73,90)(H,76,103)(H,77,104)(H,78,107)(H,79,92)(H,80,91)(H,81,93)(H,82,111)(H,83,102)(H,84,108)(H,85,105)(H,86,109)(H,87,106)(H,88,110)(H,94,95)(H,96,97)(H,98,99)(H,100,101)/t36-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52+/m1/s1
• InChIKey: LJBXVUXQYKMEAF-GDHULSEBSA-N
• XLogP: -5.39
• TPSA: 674.72 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 22
• Rotatable Bonds: 34
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1588.65
LogP ≤ 5	-5.39
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S)-24-(3-aminopropyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S)-24-(3-aminopropyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid (CID 127037066) is (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S)-24-(3-aminopropyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S)-24-(3-aminopropyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S)-24-(3-aminopropyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid is CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O.

What is the InChIKey of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S)-24-(3-aminopropyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

The InChIKey is LJBXVUXQYKMEAF-GDHULSEBSA-N. The full InChI is InChI=1S/C71H97N17O25/c1-3-4-5-6-7-8-9-20-54(91)80-45(24-37-30-74-41-17-12-10-15-39(37)41)67(108)84-46(26-53(73)90)68(109)86-49(29-60(100)101)69(110)88-52-35-113-71(112)50(25-38-31-75-42-18-13-11-16-40(38)42)87-65(106)44(21-22-57(94)95)82-70(111)51(34-89)81-56(93)33-76-62(103)47(27-58(96)97)83-61(102)36(2)78-66(107)48(28-59(98)99)85-64(105)43(19-14-23-72)79-55(92)32-77-63(52)104/h10-13,15-18,30-31,36,43-52,74-75,89H,3-9,14,19-29,32-35,72H2,1-2H3,(H2,73,90)(H,76,103)(H,77,104)(H,78,107)(H,79,92)(H,80,91)(H,81,93)(H,82,111)(H,83,102)(H,84,108)(H,85,105)(H,86,109)(H,87,106)(H,88,110)(H,94,95)(H,96,97)(H,98,99)(H,100,101)/t36-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52+/m1/s1.

What are the key properties of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S)-24-(3-aminopropyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S)-24-(3-aminopropyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid has a molecular weight of 1588.65 g/mol, XLogP of -5.39, 34 rotatable bonds, 22 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S)-24-(3-aminopropyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 127037066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).