(3S)-3-[[(2R)-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-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid

C71H98N18O24 — CID 134133665

About (3S)-3-[[(2R)-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-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2R)-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-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid (PubChem CID 134133665) has the molecular formula C71H98N18O24 and a molecular weight of 1587.67 g/mol. Its IUPAC name is (3S)-3-[[(2R)-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-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2R)-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-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
• PubChem CID: 134133665
• Molecular Formula: C71H98N18O24
• Molecular Weight: 1587.67 g/mol
• Exact Mass: 1586.70
• IUPAC Name: (3S)-3-[[(2R)-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-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-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]1CNC(=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/C71H98N18O24/c1-3-4-5-6-7-8-9-20-54(92)81-46(25-38-31-75-42-18-13-11-16-40(38)42)68(110)86-47(26-53(73)91)69(111)88-50(29-60(101)102)70(112)89-51-32-76-62(104)45(24-37-30-74-41-17-12-10-15-39(37)41)85-66(108)44(21-22-57(95)96)83-71(113)52(35-90)82-56(94)34-77-63(105)48(27-58(97)98)84-61(103)36(2)79-67(109)49(28-59(99)100)87-65(107)43(19-14-23-72)80-55(93)33-78-64(51)106/h10-13,15-18,30-31,36,43-52,74-75,90H,3-9,14,19-29,32-35,72H2,1-2H3,(H2,73,91)(H,76,104)(H,77,105)(H,78,106)(H,79,109)(H,80,93)(H,81,92)(H,82,94)(H,83,113)(H,84,103)(H,85,108)(H,86,110)(H,87,107)(H,88,111)(H,89,112)(H,95,96)(H,97,98)(H,99,100)(H,101,102)/t36-,43+,44+,45+,46+,47-,48+,49+,50+,51+,52-/m1/s1
• InChIKey: WVIQBUFWAMWNFT-DBGNQFBSSA-N
• XLogP: -5.81
• TPSA: 677.52 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 21
• Rotatable Bonds: 34
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1587.67
LogP ≤ 5	-5.81
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-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-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2R)-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-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid (CID 134133665) is (3S)-3-[[(2R)-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-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2R)-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-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2R)-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-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-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]1CNC(=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-[[(2R)-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-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

The InChIKey is WVIQBUFWAMWNFT-DBGNQFBSSA-N. The full InChI is InChI=1S/C71H98N18O24/c1-3-4-5-6-7-8-9-20-54(92)81-46(25-38-31-75-42-18-13-11-16-40(38)42)68(110)86-47(26-53(73)91)69(111)88-50(29-60(101)102)70(112)89-51-32-76-62(104)45(24-37-30-74-41-17-12-10-15-39(37)41)85-66(108)44(21-22-57(95)96)83-71(113)52(35-90)82-56(94)34-77-63(105)48(27-58(97)98)84-61(103)36(2)79-67(109)49(28-59(99)100)87-65(107)43(19-14-23-72)80-55(93)33-78-64(51)106/h10-13,15-18,30-31,36,43-52,74-75,90H,3-9,14,19-29,32-35,72H2,1-2H3,(H2,73,91)(H,76,104)(H,77,105)(H,78,106)(H,79,109)(H,80,93)(H,81,92)(H,82,94)(H,83,113)(H,84,103)(H,85,108)(H,86,110)(H,87,107)(H,88,111)(H,89,112)(H,95,96)(H,97,98)(H,99,100)(H,101,102)/t36-,43+,44+,45+,46+,47-,48+,49+,50+,51+,52-/m1/s1.

What are the key properties of (3S)-3-[[(2R)-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-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2R)-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-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid has a molecular weight of 1587.67 g/mol, XLogP of -5.81, 34 rotatable bonds, 23 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R)-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-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 134133665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).