(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid

C73H103N17O26 — CID 155527933

About (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid (PubChem CID 155527933) has the molecular formula C73H103N17O26 and a molecular weight of 1634.72 g/mol. Its IUPAC name is (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid
• PubChem CID: 155527933
• Molecular Formula: C73H103N17O26
• Molecular Weight: 1634.72 g/mol
• Exact Mass: 1633.73
• IUPAC Name: (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid
• SMILES: CCCCCCCCCC(=O)N[C@@H](Cc1cn(C)c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)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/C73H103N17O26/c1-6-7-8-9-10-11-12-23-54(94)81-44(26-39-34-90(5)51-22-16-14-18-40(39)51)67(109)84-45(28-53(76)93)68(110)86-48(31-60(103)104)69(111)89-62-38(4)116-73(115)49(27-52(92)41-19-13-15-20-42(41)75)87-72(114)61(36(2)25-57(97)98)88-70(112)50(35-91)82-56(96)32-77-64(106)46(29-58(99)100)83-63(105)37(3)79-66(108)47(30-59(101)102)85-65(107)43(21-17-24-74)80-55(95)33-78-71(62)113/h13-16,18-20,22,34,36-38,43-50,61-62,91H,6-12,17,21,23-33,35,74-75H2,1-5H3,(H2,76,93)(H,77,106)(H,78,113)(H,79,108)(H,80,95)(H,81,94)(H,82,96)(H,83,105)(H,84,109)(H,85,107)(H,86,110)(H,87,114)(H,88,112)(H,89,111)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/t36-,37-,38-,43+,44+,45+,46+,47+,48+,49+,50-,61+,62+/m1/s1
• InChIKey: CFOGVTCGRULYQH-DCIDVHAPSA-N
• XLogP: -5.61
• TPSA: 691.16 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 25
• Rotatable Bonds: 35
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1634.72
LogP ≤ 5	-5.61
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	25

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 (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid (CID 155527933) is (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid is CCCCCCCCCC(=O)N[C@@H](Cc1cn(C)c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)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 (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid?

The InChIKey is CFOGVTCGRULYQH-DCIDVHAPSA-N. The full InChI is InChI=1S/C73H103N17O26/c1-6-7-8-9-10-11-12-23-54(94)81-44(26-39-34-90(5)51-22-16-14-18-40(39)51)67(109)84-45(28-53(76)93)68(110)86-48(31-60(103)104)69(111)89-62-38(4)116-73(115)49(27-52(92)41-19-13-15-20-42(41)75)87-72(114)61(36(2)25-57(97)98)88-70(112)50(35-91)82-56(96)32-77-64(106)46(29-58(99)100)83-63(105)37(3)79-66(108)47(30-59(101)102)85-65(107)43(21-17-24-74)80-55(95)33-78-71(62)113/h13-16,18-20,22,34,36-38,43-50,61-62,91H,6-12,17,21,23-33,35,74-75H2,1-5H3,(H2,76,93)(H,77,106)(H,78,113)(H,79,108)(H,80,95)(H,81,94)(H,82,96)(H,83,105)(H,84,109)(H,85,107)(H,86,110)(H,87,114)(H,88,112)(H,89,111)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/t36-,37-,38-,43+,44+,45+,46+,47+,48+,49+,50-,61+,62+/m1/s1.

What are the key properties of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid has a molecular weight of 1634.72 g/mol, XLogP of -5.61, 35 rotatable bonds, 21 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-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-30-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 155527933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).