2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetic acid

C16H30N8O7 — CID 175765078

About 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetic acid

2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetic acid (PubChem CID 175765078) has the molecular formula C16H30N8O7 and a molecular weight of 446.47 g/mol. Its IUPAC name is 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetic acid
• PubChem CID: 175765078
• Molecular Formula: C16H30N8O7
• Molecular Weight: 446.47 g/mol
• Exact Mass: 446.22
• IUPAC Name: 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetic acid
• SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C16H30N8O7/c1-7(25)12(18)15(31)23-8(3-2-4-21-16(19)20)14(30)24-9(5-10(17)26)13(29)22-6-11(27)28/h7-9,12,25H,2-6,18H2,1H3,(H2,17,26)(H,22,29)(H,23,31)(H,24,30)(H,27,28)(H4,19,20,21)/t7-,8+,9+,12+/m1/s1
• InChIKey: JVDJLRAMSBFOGA-ARHDFHRDSA-N
• XLogP: -5.21
• TPSA: 278.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	-5.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetic acid (CID 175765078) is 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetic acid is C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetic acid?

The InChIKey is JVDJLRAMSBFOGA-ARHDFHRDSA-N. The full InChI is InChI=1S/C16H30N8O7/c1-7(25)12(18)15(31)23-8(3-2-4-21-16(19)20)14(30)24-9(5-10(17)26)13(29)22-6-11(27)28/h7-9,12,25H,2-6,18H2,1H3,(H2,17,26)(H,22,29)(H,23,31)(H,24,30)(H,27,28)(H4,19,20,21)/t7-,8+,9+,12+/m1/s1.

What are the key properties of 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetic acid?

2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetic acid has a molecular weight of 446.47 g/mol, XLogP of -5.21, 14 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetic acid is sourced from PubChem (CID 175765078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).