N-[3-[[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide

C30H41N7O4S — CID 130388662

About N-[3-[[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide

N-[3-[[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide (PubChem CID 130388662) has the molecular formula C30H41N7O4S and a molecular weight of 595.77 g/mol. Its IUPAC name is N-[3-[[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide
• PubChem CID: 130388662
• Molecular Formula: C30H41N7O4S
• Molecular Weight: 595.77 g/mol
• Exact Mass: 595.29
• IUPAC Name: N-[3-[[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide
• SMILES: CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N\O)c2)NSc2cccc(NC(=O)C3CNC3)c2)CC1
• InChI: InChI=1S/C30H41N7O4S/c1-32-27(38)10-3-5-20-11-13-37(14-12-20)30(40)26(16-21-6-2-7-22(15-21)28(31)35-41)36-42-25-9-4-8-24(17-25)34-29(39)23-18-33-19-23/h2,4,6-9,15,17,20,23,26,33,36,41H,3,5,10-14,16,18-19H2,1H3,(H2,31,35)(H,32,38)(H,34,39)/t26-/m0/s1
• InChIKey: WMILPIYVOICZKP-SANMLTNESA-N
• XLogP: 2.30
• TPSA: 161.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.77
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide?

The IUPAC name of N-[3-[[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide (CID 130388662) is N-[3-[[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide.

What is the SMILES notation for N-[3-[[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide?

The canonical SMILES for N-[3-[[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide is CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N\O)c2)NSc2cccc(NC(=O)C3CNC3)c2)CC1.

What is the InChIKey of N-[3-[[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide?

The InChIKey is WMILPIYVOICZKP-SANMLTNESA-N. The full InChI is InChI=1S/C30H41N7O4S/c1-32-27(38)10-3-5-20-11-13-37(14-12-20)30(40)26(16-21-6-2-7-22(15-21)28(31)35-41)36-42-25-9-4-8-24(17-25)34-29(39)23-18-33-19-23/h2,4,6-9,15,17,20,23,26,33,36,41H,3,5,10-14,16,18-19H2,1H3,(H2,31,35)(H,32,38)(H,34,39)/t26-/m0/s1.

What are the key properties of N-[3-[[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide?

N-[3-[[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide has a molecular weight of 595.77 g/mol, XLogP of 2.30, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-[4-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]sulfanylphenyl]azetidine-3-carboxamide is sourced from PubChem (CID 130388662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).