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

C29H35ClN4O4S — CID 118879252

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

N-[1-[[(2R)-3-amino-2-hydroxypropyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide;hydrochloride (PubChem CID 118879252) has the molecular formula C29H35ClN4O4S and a molecular weight of 571.14 g/mol. Its IUPAC name is N-[1-[[(2R)-3-amino-2-hydroxypropyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[1-[[(2R)-3-amino-2-hydroxypropyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide;hydrochloride
• PubChem CID: 118879252
• Molecular Formula: C29H35ClN4O4S
• Molecular Weight: 571.14 g/mol
• Exact Mass: 570.21
• IUPAC Name: N-[1-[[(2R)-3-amino-2-hydroxypropyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide;hydrochloride
• SMILES: Cl.NC[C@@H](O)CNC(=O)C(Cc1cccc2ccccc12)NC(=O)CCCN1C(=O)CCSc2ccccc21
• InChI: InChI=1S/C29H34N4O4S.ClH/c30-18-22(34)19-31-29(37)24(17-21-9-5-8-20-7-1-2-10-23(20)21)32-27(35)13-6-15-33-25-11-3-4-12-26(25)38-16-14-28(33)36;/h1-5,7-12,22,24,34H,6,13-19,30H2,(H,31,37)(H,32,35);1H/t22-,24?;/m1./s1
• InChIKey: QQJOWYANJCSERS-DXIFWZJUSA-N
• XLogP: 3.03
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.14
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[[(2R)-3-amino-2-hydroxypropyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide;hydrochloride (CID 118879252) is N-[1-[[(2R)-3-amino-2-hydroxypropyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide;hydrochloride.

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

The canonical SMILES for N-[1-[[(2R)-3-amino-2-hydroxypropyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide;hydrochloride is Cl.NC[C@@H](O)CNC(=O)C(Cc1cccc2ccccc12)NC(=O)CCCN1C(=O)CCSc2ccccc21.

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

The InChIKey is QQJOWYANJCSERS-DXIFWZJUSA-N. The full InChI is InChI=1S/C29H34N4O4S.ClH/c30-18-22(34)19-31-29(37)24(17-21-9-5-8-20-7-1-2-10-23(20)21)32-27(35)13-6-15-33-25-11-3-4-12-26(25)38-16-14-28(33)36;/h1-5,7-12,22,24,34H,6,13-19,30H2,(H,31,37)(H,32,35);1H/t22-,24?;/m1./s1.

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

N-[1-[[(2R)-3-amino-2-hydroxypropyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide;hydrochloride has a molecular weight of 571.14 g/mol, XLogP of 3.03, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2R)-3-amino-2-hydroxypropyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide;hydrochloride is sourced from PubChem (CID 118879252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).