N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4-thiophen-2-ylbutanamide

C27H26Cl2N4O3S — CID 10289714

About N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4-thiophen-2-ylbutanamide

N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4-thiophen-2-ylbutanamide (PubChem CID 10289714) has the molecular formula C27H26Cl2N4O3S and a molecular weight of 557.50 g/mol. Its IUPAC name is N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4-thiophen-2-ylbutanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4-thiophen-2-ylbutanamide
• PubChem CID: 10289714
• Molecular Formula: C27H26Cl2N4O3S
• Molecular Weight: 557.50 g/mol
• Exact Mass: 556.11
• IUPAC Name: N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4-thiophen-2-ylbutanamide
• SMILES: C[C@H](NC(=O)CCCc1cccs1)C(=O)NC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O
• InChI: InChI=1S/C27H26Cl2N4O3S/c1-16(30-23(34)11-5-7-18-8-6-14-37-18)26(35)32-25-27(36)33(2)22-13-12-17(28)15-20(22)24(31-25)19-9-3-4-10-21(19)29/h3-4,6,8-10,12-16,25H,5,7,11H2,1-2H3,(H,30,34)(H,32,35)/t16-,25?/m0/s1
• InChIKey: HMILJAFSQDUFGQ-YPHZTSLFSA-N
• XLogP: 4.84
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.50
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4-thiophen-2-ylbutanamide?

The IUPAC name of N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4-thiophen-2-ylbutanamide (CID 10289714) is N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4-thiophen-2-ylbutanamide.

What is the SMILES notation for N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4-thiophen-2-ylbutanamide?

The canonical SMILES for N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4-thiophen-2-ylbutanamide is C[C@H](NC(=O)CCCc1cccs1)C(=O)NC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O.

What is the InChIKey of N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4-thiophen-2-ylbutanamide?

The InChIKey is HMILJAFSQDUFGQ-YPHZTSLFSA-N. The full InChI is InChI=1S/C27H26Cl2N4O3S/c1-16(30-23(34)11-5-7-18-8-6-14-37-18)26(35)32-25-27(36)33(2)22-13-12-17(28)15-20(22)24(31-25)19-9-3-4-10-21(19)29/h3-4,6,8-10,12-16,25H,5,7,11H2,1-2H3,(H,30,34)(H,32,35)/t16-,25?/m0/s1.

What are the key properties of N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4-thiophen-2-ylbutanamide?

N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4-thiophen-2-ylbutanamide has a molecular weight of 557.50 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 10289714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).