(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S,3S)-3-hydroxy-1-oxo-1-(2-oxoethylamino)butan-2-yl]-3-methylpentanamide

C18H35N7O5 — CID 91424643

About (2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S,3S)-3-hydroxy-1-oxo-1-(2-oxoethylamino)butan-2-yl]-3-methylpentanamide

(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S,3S)-3-hydroxy-1-oxo-1-(2-oxoethylamino)butan-2-yl]-3-methylpentanamide (PubChem CID 91424643) has the molecular formula C18H35N7O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S,3S)-3-hydroxy-1-oxo-1-(2-oxoethylamino)butan-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S,3S)-3-hydroxy-1-oxo-1-(2-oxoethylamino)butan-2-yl]-3-methylpentanamide
• PubChem CID: 91424643
• Molecular Formula: C18H35N7O5
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.27
• IUPAC Name: (2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S,3S)-3-hydroxy-1-oxo-1-(2-oxoethylamino)butan-2-yl]-3-methylpentanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@H](C(=O)NCC=O)[C@H](C)O
• InChI: InChI=1S/C18H35N7O5/c1-4-10(2)13(24-15(28)12(19)6-5-7-23-18(20)21)17(30)25-14(11(3)27)16(29)22-8-9-26/h9-14,27H,4-8,19H2,1-3H3,(H,22,29)(H,24,28)(H,25,30)(H4,20,21,23)/t10-,11-,12-,13-,14-/m0/s1
• InChIKey: SZNSHVGXFRLBPB-PEDHHIEDSA-N
• XLogP: -2.92
• TPSA: 215.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	-2.92
H-Bond Donors ≤ 5	7
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,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S,3S)-3-hydroxy-1-oxo-1-(2-oxoethylamino)butan-2-yl]-3-methylpentanamide?

The IUPAC name of (2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S,3S)-3-hydroxy-1-oxo-1-(2-oxoethylamino)butan-2-yl]-3-methylpentanamide (CID 91424643) is (2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S,3S)-3-hydroxy-1-oxo-1-(2-oxoethylamino)butan-2-yl]-3-methylpentanamide.

What is the SMILES notation for (2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S,3S)-3-hydroxy-1-oxo-1-(2-oxoethylamino)butan-2-yl]-3-methylpentanamide?

The canonical SMILES for (2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S,3S)-3-hydroxy-1-oxo-1-(2-oxoethylamino)butan-2-yl]-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@H](C(=O)NCC=O)[C@H](C)O.

What is the InChIKey of (2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S,3S)-3-hydroxy-1-oxo-1-(2-oxoethylamino)butan-2-yl]-3-methylpentanamide?

The InChIKey is SZNSHVGXFRLBPB-PEDHHIEDSA-N. The full InChI is InChI=1S/C18H35N7O5/c1-4-10(2)13(24-15(28)12(19)6-5-7-23-18(20)21)17(30)25-14(11(3)27)16(29)22-8-9-26/h9-14,27H,4-8,19H2,1-3H3,(H,22,29)(H,24,28)(H,25,30)(H4,20,21,23)/t10-,11-,12-,13-,14-/m0/s1.

What are the key properties of (2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S,3S)-3-hydroxy-1-oxo-1-(2-oxoethylamino)butan-2-yl]-3-methylpentanamide?

(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S,3S)-3-hydroxy-1-oxo-1-(2-oxoethylamino)butan-2-yl]-3-methylpentanamide has a molecular weight of 429.52 g/mol, XLogP of -2.92, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S,3S)-3-hydroxy-1-oxo-1-(2-oxoethylamino)butan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 91424643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).