(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide

C25H46N8O5 — CID 140672805

About (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide

(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide (PubChem CID 140672805) has the molecular formula C25H46N8O5 and a molecular weight of 538.69 g/mol. Its IUPAC name is (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
• PubChem CID: 140672805
• Molecular Formula: C25H46N8O5
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.36
• IUPAC Name: (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C=O
• InChI: InChI=1S/C25H46N8O5/c1-16(2)14-21(32-22(36)19(30-17(3)35)9-4-5-11-26)23(37)31-20(10-6-12-29-25(27)28)24(38)33-13-7-8-18(33)15-34/h15-16,18-21H,4-14,26H2,1-3H3,(H,30,35)(H,31,37)(H,32,36)(H4,27,28,29)/t18-,19-,20-,21-/m0/s1
• InChIKey: XUFGCPHLBPSPCD-TUFLPTIASA-N
• XLogP: -1.12
• TPSA: 215.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?

The IUPAC name of (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide (CID 140672805) is (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?

The canonical SMILES for (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide is CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C=O.

What is the InChIKey of (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?

The InChIKey is XUFGCPHLBPSPCD-TUFLPTIASA-N. The full InChI is InChI=1S/C25H46N8O5/c1-16(2)14-21(32-22(36)19(30-17(3)35)9-4-5-11-26)23(37)31-20(10-6-12-29-25(27)28)24(38)33-13-7-8-18(33)15-34/h15-16,18-21H,4-14,26H2,1-3H3,(H,30,35)(H,31,37)(H,32,36)(H4,27,28,29)/t18-,19-,20-,21-/m0/s1.

What are the key properties of (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?

(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide has a molecular weight of 538.69 g/mol, XLogP of -1.12, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 140672805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).