(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(2-acetylhydrazinyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-aminohexanamide

C31H55N13O7 — CID 71696173

About (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(2-acetylhydrazinyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-aminohexanamide

(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(2-acetylhydrazinyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-aminohexanamide (PubChem CID 71696173) has the molecular formula C31H55N13O7 and a molecular weight of 721.86 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(2-acetylhydrazinyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-aminohexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(2-acetylhydrazinyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-aminohexanamide
• PubChem CID: 71696173
• Molecular Formula: C31H55N13O7
• Molecular Weight: 721.86 g/mol
• Exact Mass: 721.43
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(2-acetylhydrazinyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-aminohexanamide
• SMILES: CC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(C)=O
• InChI: InChI=1S/C31H55N13O7/c1-17(2)13-24(41-26(47)18(3)38-19(4)45)28(49)39-22(9-6-7-11-32)27(48)42-25(14-21-15-35-16-37-21)29(50)40-23(10-8-12-36-31(33)34)30(51)44-43-20(5)46/h15-18,22-25H,6-14,32H2,1-5H3,(H,35,37)(H,38,45)(H,39,49)(H,40,50)(H,41,47)(H,42,48)(H,43,46)(H,44,51)(H4,33,34,36)/t18-,22-,23-,24-,25-/m0/s1
• InChIKey: BYUVWXQVJMIIKC-WCJQXVFBSA-N
• XLogP: -3.19
• TPSA: 322.80 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.86
LogP ≤ 5	-3.19
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(2-acetylhydrazinyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-aminohexanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(2-acetylhydrazinyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-aminohexanamide (CID 71696173) is (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(2-acetylhydrazinyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-aminohexanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(2-acetylhydrazinyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-aminohexanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(2-acetylhydrazinyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-aminohexanamide is CC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(C)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(2-acetylhydrazinyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-aminohexanamide?

The InChIKey is BYUVWXQVJMIIKC-WCJQXVFBSA-N. The full InChI is InChI=1S/C31H55N13O7/c1-17(2)13-24(41-26(47)18(3)38-19(4)45)28(49)39-22(9-6-7-11-32)27(48)42-25(14-21-15-35-16-37-21)29(50)40-23(10-8-12-36-31(33)34)30(51)44-43-20(5)46/h15-18,22-25H,6-14,32H2,1-5H3,(H,35,37)(H,38,45)(H,39,49)(H,40,50)(H,41,47)(H,42,48)(H,43,46)(H,44,51)(H4,33,34,36)/t18-,22-,23-,24-,25-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(2-acetylhydrazinyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-aminohexanamide?

(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(2-acetylhydrazinyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-aminohexanamide has a molecular weight of 721.86 g/mol, XLogP of -3.19, 22 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(2-acetylhydrazinyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-aminohexanamide is sourced from PubChem (CID 71696173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).