N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide

C30H36N4O3S — CID 20763097

About N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide

N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide (PubChem CID 20763097) has the molecular formula C30H36N4O3S and a molecular weight of 532.71 g/mol. Its IUPAC name is N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide
• PubChem CID: 20763097
• Molecular Formula: C30H36N4O3S
• Molecular Weight: 532.71 g/mol
• Exact Mass: 532.25
• IUPAC Name: N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide
• SMILES: CNCCCNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)CCCN1C(=O)CCSc2ccccc21
• InChI: InChI=1S/C30H36N4O3S/c1-31-16-7-17-32-30(37)25(21-22-13-14-23-8-2-3-9-24(23)20-22)33-28(35)12-6-18-34-26-10-4-5-11-27(26)38-19-15-29(34)36/h2-5,8-11,13-14,20,25,31H,6-7,12,15-19,21H2,1H3,(H,32,37)(H,33,35)/t25-/m1/s1
• InChIKey: LQAXSQPITBJJOE-RUZDIDTESA-N
• XLogP: 3.90
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.71
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide?

The IUPAC name of N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide (CID 20763097) is N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide.

What is the SMILES notation for N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide?

The canonical SMILES for N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide is CNCCCNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)CCCN1C(=O)CCSc2ccccc21.

What is the InChIKey of N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide?

The InChIKey is LQAXSQPITBJJOE-RUZDIDTESA-N. The full InChI is InChI=1S/C30H36N4O3S/c1-31-16-7-17-32-30(37)25(21-22-13-14-23-8-2-3-9-24(23)20-22)33-28(35)12-6-18-34-26-10-4-5-11-27(26)38-19-15-29(34)36/h2-5,8-11,13-14,20,25,31H,6-7,12,15-19,21H2,1H3,(H,32,37)(H,33,35)/t25-/m1/s1.

What are the key properties of N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide?

N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide has a molecular weight of 532.71 g/mol, XLogP of 3.90, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide is sourced from PubChem (CID 20763097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).