(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C18H33N7O7 — CID 25260313

About (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 25260313) has the molecular formula C18H33N7O7 and a molecular weight of 459.50 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 25260313
• Molecular Formula: C18H33N7O7
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.24
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C18H33N7O7/c1-3-9(2)14(19)16(30)25-11(7-13(27)28)15(29)23-8-12(26)24-10(17(31)32)5-4-6-22-18(20)21/h9-11,14H,3-8,19H2,1-2H3,(H,23,29)(H,24,26)(H,25,30)(H,27,28)(H,31,32)(H4,20,21,22)/t9-,10-,11-,14-/m0/s1
• InChIKey: HZBABMAGXDZUMN-RMIALFOJSA-N
• XLogP: -2.94
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	-2.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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 (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 25260313) is (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is HZBABMAGXDZUMN-RMIALFOJSA-N. The full InChI is InChI=1S/C18H33N7O7/c1-3-9(2)14(19)16(30)25-11(7-13(27)28)15(29)23-8-12(26)24-10(17(31)32)5-4-6-22-18(20)21/h9-11,14H,3-8,19H2,1-2H3,(H,23,29)(H,24,26)(H,25,30)(H,27,28)(H,31,32)(H4,20,21,22)/t9-,10-,11-,14-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 459.50 g/mol, XLogP of -2.94, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 25260313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).