(2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]propanamide

C21H33N7O7S — CID 10768481

About (2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]propanamide

(2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]propanamide (PubChem CID 10768481) has the molecular formula C21H33N7O7S and a molecular weight of 527.60 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]propanamide
• PubChem CID: 10768481
• Molecular Formula: C21H33N7O7S
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.22
• IUPAC Name: (2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]propanamide
• SMILES: C[C@@H](C(=O)N[C@H](CO)CCC/N=C(\N)N[N+](=O)[O-])N1CCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O
• InChI: InChI=1S/C21H33N7O7S/c1-15(19(30)24-17(13-29)9-5-11-23-21(22)25-28(32)33)27-12-6-10-18(20(27)31)26-36(34,35)14-16-7-3-2-4-8-16/h2-4,7-8,15,17-18,26,29H,5-6,9-14H2,1H3,(H,24,30)(H3,22,23,25)/t15-,17-,18-/m0/s1
• InChIKey: MUWKRXBWWLYMAV-SZMVWBNQSA-N
• XLogP: -1.16
• TPSA: 209.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]propanamide?

The IUPAC name of (2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]propanamide (CID 10768481) is (2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]propanamide.

What is the SMILES notation for (2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]propanamide?

The canonical SMILES for (2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]propanamide is C[C@@H](C(=O)N[C@H](CO)CCC/N=C(\N)N[N+](=O)[O-])N1CCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O.

What is the InChIKey of (2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]propanamide?

The InChIKey is MUWKRXBWWLYMAV-SZMVWBNQSA-N. The full InChI is InChI=1S/C21H33N7O7S/c1-15(19(30)24-17(13-29)9-5-11-23-21(22)25-28(32)33)27-12-6-10-18(20(27)31)26-36(34,35)14-16-7-3-2-4-8-16/h2-4,7-8,15,17-18,26,29H,5-6,9-14H2,1H3,(H,24,30)(H3,22,23,25)/t15-,17-,18-/m0/s1.

What are the key properties of (2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]propanamide?

(2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]propanamide has a molecular weight of 527.60 g/mol, XLogP of -1.16, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]propanamide is sourced from PubChem (CID 10768481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).