(4S)-5-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid

C26H34N8O6 — CID 11656917

About (4S)-5-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid (PubChem CID 11656917) has the molecular formula C26H34N8O6 and a molecular weight of 554.61 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid
• PubChem CID: 11656917
• Molecular Formula: C26H34N8O6
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.26
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid
• SMILES: NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)c1cccnc1
• InChI: InChI=1S/C26H34N8O6/c27-22(37)18(9-5-13-31-26(28)29)32-25(40)20(14-16-6-2-1-3-7-16)34-24(39)19(10-11-21(35)36)33-23(38)17-8-4-12-30-15-17/h1-4,6-8,12,15,18-20H,5,9-11,13-14H2,(H2,27,37)(H,32,40)(H,33,38)(H,34,39)(H,35,36)(H4,28,29,31)/t18-,19-,20-/m0/s1
• InChIKey: NKOCQUXVPFXOBW-UFYCRDLUSA-N
• XLogP: -1.20
• TPSA: 244.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	7
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 (4S)-5-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid (CID 11656917) is (4S)-5-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid is NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)c1cccnc1.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid?

The InChIKey is NKOCQUXVPFXOBW-UFYCRDLUSA-N. The full InChI is InChI=1S/C26H34N8O6/c27-22(37)18(9-5-13-31-26(28)29)32-25(40)20(14-16-6-2-1-3-7-16)34-24(39)19(10-11-21(35)36)33-23(38)17-8-4-12-30-15-17/h1-4,6-8,12,15,18-20H,5,9-11,13-14H2,(H2,27,37)(H,32,40)(H,33,38)(H,34,39)(H,35,36)(H4,28,29,31)/t18-,19-,20-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid?

(4S)-5-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid has a molecular weight of 554.61 g/mol, XLogP of -1.20, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid is sourced from PubChem (CID 11656917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).