(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanediamide

C24H41N9O7 — CID 123486233

About (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanediamide

(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanediamide (PubChem CID 123486233) has the molecular formula C24H41N9O7 and a molecular weight of 567.65 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanediamide
• PubChem CID: 123486233
• Molecular Formula: C24H41N9O7
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.31
• IUPAC Name: (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanediamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NCC=O
• InChI: InChI=1S/C24H41N9O7/c1-13(2)12-17(20(37)28-10-11-34)33-21(38)14(4-3-9-29-24(26)27)31-23(40)16(5-7-18(25)35)32-22(39)15-6-8-19(36)30-15/h11,13-17H,3-10,12H2,1-2H3,(H2,25,35)(H,28,37)(H,30,36)(H,31,40)(H,32,39)(H,33,38)(H4,26,27,29)/t14-,15-,16-,17-/m0/s1
• InChIKey: QGQVSDNNKFLUKP-QAETUUGQSA-N
• XLogP: -3.60
• TPSA: 270.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	-3.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanediamide (CID 123486233) is (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanediamide is CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NCC=O.

What is the InChIKey of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanediamide?

The InChIKey is QGQVSDNNKFLUKP-QAETUUGQSA-N. The full InChI is InChI=1S/C24H41N9O7/c1-13(2)12-17(20(37)28-10-11-34)33-21(38)14(4-3-9-29-24(26)27)31-23(40)16(5-7-18(25)35)32-22(39)15-6-8-19(36)30-15/h11,13-17H,3-10,12H2,1-2H3,(H2,25,35)(H,28,37)(H,30,36)(H,31,40)(H,32,39)(H,33,38)(H4,26,27,29)/t14-,15-,16-,17-/m0/s1.

What are the key properties of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanediamide?

(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanediamide has a molecular weight of 567.65 g/mol, XLogP of -3.60, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanediamide is sourced from PubChem (CID 123486233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).