N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)oxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide

C29H41N7O5S — CID 127032976

About N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)oxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide

N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)oxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide (PubChem CID 127032976) has the molecular formula C29H41N7O5S and a molecular weight of 599.76 g/mol. Its IUPAC name is N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)oxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)oxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide
• PubChem CID: 127032976
• Molecular Formula: C29H41N7O5S
• Molecular Weight: 599.76 g/mol
• Exact Mass: 599.29
• IUPAC Name: N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)oxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide
• SMILES: CN1CCN(C(=O)N[C@@H](CCCON=C(N)N)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1
• InChI: InChI=1S/C29H41N7O5S/c1-35-17-19-36(20-18-35)29(38)33-26(13-8-21-41-34-28(30)31)27(37)32-24(15-14-23-9-4-2-5-10-23)16-22-42(39,40)25-11-6-3-7-12-25/h2-7,9-12,16,22,24,26H,8,13-15,17-21H2,1H3,(H,32,37)(H,33,38)(H4,30,31,34)/b22-16+/t24-,26-/m0/s1
• InChIKey: DZJHVBWYGRMDSW-GQCXWPLSSA-N
• XLogP: 1.40
• TPSA: 172.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.76
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)oxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide?

The IUPAC name of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)oxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide (CID 127032976) is N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)oxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)oxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)oxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide is CN1CCN(C(=O)N[C@@H](CCCON=C(N)N)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1.

What is the InChIKey of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)oxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide?

The InChIKey is DZJHVBWYGRMDSW-GQCXWPLSSA-N. The full InChI is InChI=1S/C29H41N7O5S/c1-35-17-19-36(20-18-35)29(38)33-26(13-8-21-41-34-28(30)31)27(37)32-24(15-14-23-9-4-2-5-10-23)16-22-42(39,40)25-11-6-3-7-12-25/h2-7,9-12,16,22,24,26H,8,13-15,17-21H2,1H3,(H,32,37)(H,33,38)(H4,30,31,34)/b22-16+/t24-,26-/m0/s1.

What are the key properties of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)oxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide?

N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)oxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide has a molecular weight of 599.76 g/mol, XLogP of 1.40, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)oxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 127032976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).