(3S)-3-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(4-pyrrolidin-1-ylphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-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-24-[3-(phenylmethoxycarbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid

C72H95N17O27 — CID 71470334

About (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(4-pyrrolidin-1-ylphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-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-24-[3-(phenylmethoxycarbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(4-pyrrolidin-1-ylphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-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-24-[3-(phenylmethoxycarbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid (PubChem CID 71470334) has the molecular formula C72H95N17O27 and a molecular weight of 1630.64 g/mol. Its IUPAC name is (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(4-pyrrolidin-1-ylphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-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-24-[3-(phenylmethoxycarbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(4-pyrrolidin-1-ylphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-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-24-[3-(phenylmethoxycarbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
• PubChem CID: 71470334
• Molecular Formula: C72H95N17O27
• Molecular Weight: 1630.64 g/mol
• Exact Mass: 1629.66
• IUPAC Name: (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(4-pyrrolidin-1-ylphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-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-24-[3-(phenylmethoxycarbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
• SMILES: C[C@H](CC(=O)O)[C@@H]1NC(=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](CCCNC(=O)OCc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](N)Cc2ccc(N3CCCC3)cc2)[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC1=O
• InChI: InChI=1S/C72H95N17O27/c1-35(24-55(95)96)59-70(112)86-49(26-51(91)41-14-7-8-15-42(41)73)71(113)116-37(3)60(88-67(109)48(30-58(101)102)85-66(108)45(27-52(75)92)83-62(104)43(74)25-38-17-19-40(20-18-38)89-22-9-10-23-89)69(111)78-32-53(93)80-44(16-11-21-76-72(114)115-34-39-12-5-4-6-13-39)64(106)84-47(29-57(99)100)65(107)79-36(2)61(103)82-46(28-56(97)98)63(105)77-31-54(94)81-50(33-90)68(110)87-59/h4-8,12-15,17-20,35-37,43-50,59-60,90H,9-11,16,21-34,73-74H2,1-3H3,(H2,75,92)(H,76,114)(H,77,105)(H,78,111)(H,79,107)(H,80,93)(H,81,94)(H,82,103)(H,83,104)(H,84,106)(H,85,108)(H,86,112)(H,87,110)(H,88,109)(H,95,96)(H,97,98)(H,99,100)(H,101,102)/t35-,36-,37-,43+,44+,45-,46+,47+,48+,49+,50-,59+,60+/m1/s1
• InChIKey: OMZFXGWADMJDIE-VDPUTODCSA-N
• XLogP: -6.83
• TPSA: 698.70 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1630.64
LogP ≤ 5	-6.83
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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 (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(4-pyrrolidin-1-ylphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-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-24-[3-(phenylmethoxycarbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(4-pyrrolidin-1-ylphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-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-24-[3-(phenylmethoxycarbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid (CID 71470334) is (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(4-pyrrolidin-1-ylphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-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-24-[3-(phenylmethoxycarbonylamino)propyl]-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-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(4-pyrrolidin-1-ylphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-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-24-[3-(phenylmethoxycarbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(4-pyrrolidin-1-ylphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-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-24-[3-(phenylmethoxycarbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid is C[C@H](CC(=O)O)[C@@H]1NC(=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](CCCNC(=O)OCc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](N)Cc2ccc(N3CCCC3)cc2)[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC1=O.

What is the InChIKey of (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(4-pyrrolidin-1-ylphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-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-24-[3-(phenylmethoxycarbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

The InChIKey is OMZFXGWADMJDIE-VDPUTODCSA-N. The full InChI is InChI=1S/C72H95N17O27/c1-35(24-55(95)96)59-70(112)86-49(26-51(91)41-14-7-8-15-42(41)73)71(113)116-37(3)60(88-67(109)48(30-58(101)102)85-66(108)45(27-52(75)92)83-62(104)43(74)25-38-17-19-40(20-18-38)89-22-9-10-23-89)69(111)78-32-53(93)80-44(16-11-21-76-72(114)115-34-39-12-5-4-6-13-39)64(106)84-47(29-57(99)100)65(107)79-36(2)61(103)82-46(28-56(97)98)63(105)77-31-54(94)81-50(33-90)68(110)87-59/h4-8,12-15,17-20,35-37,43-50,59-60,90H,9-11,16,21-34,73-74H2,1-3H3,(H2,75,92)(H,76,114)(H,77,105)(H,78,111)(H,79,107)(H,80,93)(H,81,94)(H,82,103)(H,83,104)(H,84,106)(H,85,108)(H,86,112)(H,87,110)(H,88,109)(H,95,96)(H,97,98)(H,99,100)(H,101,102)/t35-,36-,37-,43+,44+,45-,46+,47+,48+,49+,50-,59+,60+/m1/s1.

What are the key properties of (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(4-pyrrolidin-1-ylphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-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-24-[3-(phenylmethoxycarbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(4-pyrrolidin-1-ylphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-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-24-[3-(phenylmethoxycarbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid has a molecular weight of 1630.64 g/mol, XLogP of -6.83, 30 rotatable bonds, 21 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(4-pyrrolidin-1-ylphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-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-24-[3-(phenylmethoxycarbonylamino)propyl]-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 71470334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).