(4S)-5-[[(3S)-7-amino-1-[[(3S)-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid;hydrochloride

C35H48ClN9O11 — CID 172917976

About (4S)-5-[[(3S)-7-amino-1-[[(3S)-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid;hydrochloride

(4S)-5-[[(3S)-7-amino-1-[[(3S)-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid;hydrochloride (PubChem CID 172917976) has the molecular formula C35H48ClN9O11 and a molecular weight of 806.27 g/mol. Its IUPAC name is (4S)-5-[[(3S)-7-amino-1-[[(3S)-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (4S)-5-[[(3S)-7-amino-1-[[(3S)-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid;hydrochloride
• PubChem CID: 172917976
• Molecular Formula: C35H48ClN9O11
• Molecular Weight: 806.27 g/mol
• Exact Mass: 805.32
• IUPAC Name: (4S)-5-[[(3S)-7-amino-1-[[(3S)-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid;hydrochloride
• SMILES: Cl.NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)C(=O)N[C@@H](CCCN/C(N)=N\[N+](=O)[O-])C(=O)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C35H47N9O11.ClH/c36-19-8-7-14-25(40-31(49)27(16-17-28(45)46)42-35(52)55-22-24-12-5-2-6-13-24)30(48)33(51)41-26(15-9-20-39-34(37)43-44(53)54)29(47)32(50)38-21-18-23-10-3-1-4-11-23;/h1-6,10-13,25-27H,7-9,14-22,36H2,(H,38,50)(H,40,49)(H,41,51)(H,42,52)(H,45,46)(H3,37,39,43);1H/t25-,26-,27-;/m0./s1
• InChIKey: VHIQVZSUQJYBSQ-JCVJZEPNSA-N
• XLogP: 0.04
• TPSA: 316.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.27
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(3S)-7-amino-1-[[(3S)-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid;hydrochloride?

The IUPAC name of (4S)-5-[[(3S)-7-amino-1-[[(3S)-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid;hydrochloride (CID 172917976) is (4S)-5-[[(3S)-7-amino-1-[[(3S)-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid;hydrochloride.

What is the SMILES notation for (4S)-5-[[(3S)-7-amino-1-[[(3S)-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid;hydrochloride?

The canonical SMILES for (4S)-5-[[(3S)-7-amino-1-[[(3S)-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid;hydrochloride is Cl.NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)C(=O)N[C@@H](CCCN/C(N)=N\[N+](=O)[O-])C(=O)C(=O)NCCc1ccccc1.

What is the InChIKey of (4S)-5-[[(3S)-7-amino-1-[[(3S)-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid;hydrochloride?

The InChIKey is VHIQVZSUQJYBSQ-JCVJZEPNSA-N. The full InChI is InChI=1S/C35H47N9O11.ClH/c36-19-8-7-14-25(40-31(49)27(16-17-28(45)46)42-35(52)55-22-24-12-5-2-6-13-24)30(48)33(51)41-26(15-9-20-39-34(37)43-44(53)54)29(47)32(50)38-21-18-23-10-3-1-4-11-23;/h1-6,10-13,25-27H,7-9,14-22,36H2,(H,38,50)(H,40,49)(H,41,51)(H,42,52)(H,45,46)(H3,37,39,43);1H/t25-,26-,27-;/m0./s1.

What are the key properties of (4S)-5-[[(3S)-7-amino-1-[[(3S)-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid;hydrochloride?

(4S)-5-[[(3S)-7-amino-1-[[(3S)-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid;hydrochloride has a molecular weight of 806.27 g/mol, XLogP of 0.04, 25 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(3S)-7-amino-1-[[(3S)-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-1,2-dioxo-1-(2-phenylethylamino)hexan-3-yl]amino]-1,2-dioxoheptan-3-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid;hydrochloride is sourced from PubChem (CID 172917976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).