(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid

C38H56N14O14 — CID 11989389

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 11989389) has the molecular formula C38H56N14O14 and a molecular weight of 932.95 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 11989389
• Molecular Formula: C38H56N14O14
• Molecular Weight: 932.95 g/mol
• Exact Mass: 932.41
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(=O)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C38H56N14O14/c39-19(13-26(40)53)31(59)48-20(8-4-10-45-38(43)44)33(61)50-22(14-27(41)54)32(60)46-17-29(56)47-23(15-28(42)55)35(63)49-21(12-18-6-2-1-3-7-18)34(62)51-24(16-30(57)58)36(64)52-11-5-9-25(52)37(65)66/h1-3,6-7,19-25H,4-5,8-17,39H2,(H2,40,53)(H2,41,54)(H2,42,55)(H,46,60)(H,47,56)(H,48,59)(H,49,63)(H,50,61)(H,51,62)(H,57,58)(H,65,66)(H4,43,44,45)/t19-,20-,21-,22-,23-,24-,25-/m0/s1
• InChIKey: USQLXPZVAMPGQR-HUVRVWIJSA-N
• XLogP: -7.67
• TPSA: 489.20 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.95
LogP ≤ 5	-7.67
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid (CID 11989389) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid is NC(=O)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is USQLXPZVAMPGQR-HUVRVWIJSA-N. The full InChI is InChI=1S/C38H56N14O14/c39-19(13-26(40)53)31(59)48-20(8-4-10-45-38(43)44)33(61)50-22(14-27(41)54)32(60)46-17-29(56)47-23(15-28(42)55)35(63)49-21(12-18-6-2-1-3-7-18)34(62)51-24(16-30(57)58)36(64)52-11-5-9-25(52)37(65)66/h1-3,6-7,19-25H,4-5,8-17,39H2,(H2,40,53)(H2,41,54)(H2,42,55)(H,46,60)(H,47,56)(H,48,59)(H,49,63)(H,50,61)(H,51,62)(H,57,58)(H,65,66)(H4,43,44,45)/t19-,20-,21-,22-,23-,24-,25-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 932.95 g/mol, XLogP of -7.67, 28 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11989389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).