(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid

C15H27N7O7 — CID 91317413

About (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 91317413) has the molecular formula C15H27N7O7 and a molecular weight of 417.42 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 91317413
• Molecular Formula: C15H27N7O7
• Molecular Weight: 417.42 g/mol
• Exact Mass: 417.20
• IUPAC Name: (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C=O)CO
• InChI: InChI=1S/C15H27N7O7/c16-9(2-1-3-19-15(17)18)13(28)20-5-11(25)22-10(4-12(26)27)14(29)21-8(6-23)7-24/h6,8-10,24H,1-5,7,16H2,(H,20,28)(H,21,29)(H,22,25)(H,26,27)(H4,17,18,19)/t8-,9+,10+/m1/s1
• InChIKey: FFJYETOMXPFAQP-UTLUCORTSA-N
• XLogP: -4.88
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.42
LogP ≤ 5	-4.88
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 (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 91317413) is (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid is NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C=O)CO.

What is the InChIKey of (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is FFJYETOMXPFAQP-UTLUCORTSA-N. The full InChI is InChI=1S/C15H27N7O7/c16-9(2-1-3-19-15(17)18)13(28)20-5-11(25)22-10(4-12(26)27)14(29)21-8(6-23)7-24/h6,8-10,24H,1-5,7,16H2,(H,20,28)(H,21,29)(H,22,25)(H,26,27)(H4,17,18,19)/t8-,9+,10+/m1/s1.

What are the key properties of (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 417.42 g/mol, XLogP of -4.88, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 91317413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).