(2S)-N-[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C26H41N8O4- — CID 56965931

About (2S)-N-[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 56965931) has the molecular formula C26H41N8O4- and a molecular weight of 529.67 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 56965931
• Molecular Formula: C26H41N8O4-
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.33
• IUPAC Name: (2S)-N-[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]([CH-]CCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C26H41N8O4/c1-3-16(2)21(22(28)35)33-23(36)19(11-7-13-31-26(29)30)32-24(37)20-12-8-14-34(20)25(38)18(27)15-17-9-5-4-6-10-17/h4-6,9-11,16,18-21H,3,7-8,12-15,27H2,1-2H3,(H2,28,35)(H,32,37)(H,33,36)(H4,29,30,31)/q-1/t16-,18+,19+,20-,21-/m0/s1
• InChIKey: DQZSMKIKTMUOGK-MYGYKHERSA-N
• XLogP: -1.08
• TPSA: 212.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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)-N-[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 56965931) is (2S)-N-[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@@H]([CH-]CCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(N)=O.

What is the InChIKey of (2S)-N-[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The InChIKey is DQZSMKIKTMUOGK-MYGYKHERSA-N. The full InChI is InChI=1S/C26H41N8O4/c1-3-16(2)21(22(28)35)33-23(36)19(11-7-13-31-26(29)30)32-24(37)20-12-8-14-34(20)25(38)18(27)15-17-9-5-4-6-10-17/h4-6,9-11,16,18-21H,3,7-8,12-15,27H2,1-2H3,(H2,28,35)(H,32,37)(H,33,36)(H4,29,30,31)/q-1/t16-,18+,19+,20-,21-/m0/s1.

What are the key properties of (2S)-N-[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 529.67 g/mol, XLogP of -1.08, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56965931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).