(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C53H76N14O13 — CID 21126477

About (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 21126477) has the molecular formula C53H76N14O13 and a molecular weight of 1117.28 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 21126477
• Molecular Formula: C53H76N14O13
• Molecular Weight: 1117.28 g/mol
• Exact Mass: 1116.57
• IUPAC Name: (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CCC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C=CCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C53H76N14O13/c1-3-29(2)43(51(78)66-25-9-16-39(66)50(77)67-26-10-17-40(67)52(79)80)63-45(72)34(19-20-41(55)68)60-46(73)37-14-7-23-64(37)48(75)35(13-6-22-58-53(56)57)61-47(74)38-15-8-24-65(38)49(76)36(62-44(71)32(54)18-21-42(69)70)27-30-28-59-33-12-5-4-11-31(30)33/h4-5,8,11-12,15,28-29,32,34-40,43,59H,3,6-7,9-10,13-14,16-27,54H2,1-2H3,(H2,55,68)(H,60,73)(H,61,74)(H,62,71)(H,63,72)(H,69,70)(H,79,80)(H4,56,57,58)/t29?,32-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1
• InChIKey: GQRQBTVVQACSCK-UKJIGKCHSA-N
• XLogP: -1.97
• TPSA: 421.54 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.28
LogP ≤ 5	-1.97
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 21126477) is (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is CCC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C=CCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is GQRQBTVVQACSCK-UKJIGKCHSA-N. The full InChI is InChI=1S/C53H76N14O13/c1-3-29(2)43(51(78)66-25-9-16-39(66)50(77)67-26-10-17-40(67)52(79)80)63-45(72)34(19-20-41(55)68)60-46(73)37-14-7-23-64(37)48(75)35(13-6-22-58-53(56)57)61-47(74)38-15-8-24-65(38)49(76)36(62-44(71)32(54)18-21-42(69)70)27-30-28-59-33-12-5-4-11-31(30)33/h4-5,8,11-12,15,28-29,32,34-40,43,59H,3,6-7,9-10,13-14,16-27,54H2,1-2H3,(H2,55,68)(H,60,73)(H,61,74)(H,62,71)(H,63,72)(H,69,70)(H,79,80)(H4,56,57,58)/t29?,32-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1.

What are the key properties of (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1117.28 g/mol, XLogP of -1.97, 27 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 21126477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).