(2S)-6-acetamido-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(2-oxoethyl)hexanamide

C20H37N9O6 — CID 127021028

About (2S)-6-acetamido-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(2-oxoethyl)hexanamide

(2S)-6-acetamido-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(2-oxoethyl)hexanamide (PubChem CID 127021028) has the molecular formula C20H37N9O6 and a molecular weight of 499.57 g/mol. Its IUPAC name is (2S)-6-acetamido-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(2-oxoethyl)hexanamide.

Molecular Properties

• Compound Name: (2S)-6-acetamido-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(2-oxoethyl)hexanamide
• PubChem CID: 127021028
• Molecular Formula: C20H37N9O6
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.29
• IUPAC Name: (2S)-6-acetamido-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(2-oxoethyl)hexanamide
• SMILES: CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)NCC=O
• InChI: InChI=1S/C20H37N9O6/c1-13(31)24-7-3-2-5-14(18(34)25-9-10-30)29-17(33)12-27-19(35)15(28-16(32)11-21)6-4-8-26-20(22)23/h10,14-15H,2-9,11-12,21H2,1H3,(H,24,31)(H,25,34)(H,27,35)(H,28,32)(H,29,33)(H4,22,23,26)/t14-,15-/m0/s1
• InChIKey: QNLQNKLHPYSKET-GJZGRUSLSA-N
• XLogP: -4.29
• TPSA: 252.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	-4.29
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)-6-acetamido-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(2-oxoethyl)hexanamide?

The IUPAC name of (2S)-6-acetamido-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(2-oxoethyl)hexanamide (CID 127021028) is (2S)-6-acetamido-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(2-oxoethyl)hexanamide.

What is the SMILES notation for (2S)-6-acetamido-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(2-oxoethyl)hexanamide?

The canonical SMILES for (2S)-6-acetamido-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(2-oxoethyl)hexanamide is CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)NCC=O.

What is the InChIKey of (2S)-6-acetamido-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(2-oxoethyl)hexanamide?

The InChIKey is QNLQNKLHPYSKET-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H37N9O6/c1-13(31)24-7-3-2-5-14(18(34)25-9-10-30)29-17(33)12-27-19(35)15(28-16(32)11-21)6-4-8-26-20(22)23/h10,14-15H,2-9,11-12,21H2,1H3,(H,24,31)(H,25,34)(H,27,35)(H,28,32)(H,29,33)(H4,22,23,26)/t14-,15-/m0/s1.

What are the key properties of (2S)-6-acetamido-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(2-oxoethyl)hexanamide?

(2S)-6-acetamido-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(2-oxoethyl)hexanamide has a molecular weight of 499.57 g/mol, XLogP of -4.29, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-acetamido-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(2-oxoethyl)hexanamide is sourced from PubChem (CID 127021028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).