4-(aminomethyl)-N-[(2S)-3-[3-[5-(benzylamino)sulfanyl-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]cyclohexane-1-carboxamide

C38H42N6O3S — CID 144813487

About 4-(aminomethyl)-N-[(2S)-3-[3-[5-(benzylamino)sulfanyl-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[(2S)-3-[3-[5-(benzylamino)sulfanyl-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]cyclohexane-1-carboxamide (PubChem CID 144813487) has the molecular formula C38H42N6O3S and a molecular weight of 662.86 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-3-[3-[5-(benzylamino)sulfanyl-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[(2S)-3-[3-[5-(benzylamino)sulfanyl-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]cyclohexane-1-carboxamide
• PubChem CID: 144813487
• Molecular Formula: C38H42N6O3S
• Molecular Weight: 662.86 g/mol
• Exact Mass: 662.30
• IUPAC Name: 4-(aminomethyl)-N-[(2S)-3-[3-[5-(benzylamino)sulfanyl-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]cyclohexane-1-carboxamide
• SMILES: Cc1ccc(SNCc2ccccc2)cc1-c1cccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3c(=O)[nH][nH]c3c2)c1
• InChI: InChI=1S/C38H42N6O3S/c1-24-10-16-31(48-40-23-26-6-3-2-4-7-26)21-33(24)29-9-5-8-27(18-29)19-35(42-36(45)28-13-11-25(22-39)12-14-28)38(47)41-30-15-17-32-34(20-30)43-44-37(32)46/h2-10,15-18,20-21,25,28,35,40H,11-14,19,22-23,39H2,1H3,(H,41,47)(H,42,45)(H2,43,44,46)/t25?,28?,35-/m0/s1
• InChIKey: MVNJWNYOJNGHIX-WISFPEBZSA-N
• XLogP: 6.06
• TPSA: 144.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.86
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2S)-3-[3-[5-(benzylamino)sulfanyl-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-(aminomethyl)-N-[(2S)-3-[3-[5-(benzylamino)sulfanyl-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]cyclohexane-1-carboxamide (CID 144813487) is 4-(aminomethyl)-N-[(2S)-3-[3-[5-(benzylamino)sulfanyl-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-(aminomethyl)-N-[(2S)-3-[3-[5-(benzylamino)sulfanyl-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-(aminomethyl)-N-[(2S)-3-[3-[5-(benzylamino)sulfanyl-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]cyclohexane-1-carboxamide is Cc1ccc(SNCc2ccccc2)cc1-c1cccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3c(=O)[nH][nH]c3c2)c1.

What is the InChIKey of 4-(aminomethyl)-N-[(2S)-3-[3-[5-(benzylamino)sulfanyl-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]cyclohexane-1-carboxamide?

The InChIKey is MVNJWNYOJNGHIX-WISFPEBZSA-N. The full InChI is InChI=1S/C38H42N6O3S/c1-24-10-16-31(48-40-23-26-6-3-2-4-7-26)21-33(24)29-9-5-8-27(18-29)19-35(42-36(45)28-13-11-25(22-39)12-14-28)38(47)41-30-15-17-32-34(20-30)43-44-37(32)46/h2-10,15-18,20-21,25,28,35,40H,11-14,19,22-23,39H2,1H3,(H,41,47)(H,42,45)(H2,43,44,46)/t25?,28?,35-/m0/s1.

What are the key properties of 4-(aminomethyl)-N-[(2S)-3-[3-[5-(benzylamino)sulfanyl-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]cyclohexane-1-carboxamide?

4-(aminomethyl)-N-[(2S)-3-[3-[5-(benzylamino)sulfanyl-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 662.86 g/mol, XLogP of 6.06, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[(2S)-3-[3-[5-(benzylamino)sulfanyl-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 144813487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).