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

C29H34N4O3S — CID 20763091

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

N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide (PubChem CID 20763091) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is N-[(2R)-1-(3-aminopropylamino)-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-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide
• PubChem CID: 20763091
• Molecular Formula: C29H34N4O3S
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.24
• IUPAC Name: N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide
• SMILES: NCCCNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)CCCN1C(=O)CCSc2ccccc21
• InChI: InChI=1S/C29H34N4O3S/c30-15-6-16-31-29(36)24(20-21-12-13-22-7-1-2-8-23(22)19-21)32-27(34)11-5-17-33-25-9-3-4-10-26(25)37-18-14-28(33)35/h1-4,7-10,12-13,19,24H,5-6,11,14-18,20,30H2,(H,31,36)(H,32,34)/t24-/m1/s1
• InChIKey: XPWVCWJJNVUZQG-XMMPIXPASA-N
• XLogP: 3.64
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	3.64
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-aminopropylamino)-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-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide (CID 20763091) is N-[(2R)-1-(3-aminopropylamino)-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-aminopropylamino)-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-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide is NCCCNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)CCCN1C(=O)CCSc2ccccc21.

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

The InChIKey is XPWVCWJJNVUZQG-XMMPIXPASA-N. The full InChI is InChI=1S/C29H34N4O3S/c30-15-6-16-31-29(36)24(20-21-12-13-22-7-1-2-8-23(22)19-21)32-27(34)11-5-17-33-25-9-3-4-10-26(25)37-18-14-28(33)35/h1-4,7-10,12-13,19,24H,5-6,11,14-18,20,30H2,(H,31,36)(H,32,34)/t24-/m1/s1.

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

N-[(2R)-1-(3-aminopropylamino)-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 518.68 g/mol, XLogP of 3.64, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(3-aminopropylamino)-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 20763091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).