(2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C25H29N5O6S — CID 72712342

About (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 72712342) has the molecular formula C25H29N5O6S and a molecular weight of 527.60 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 72712342
• Molecular Formula: C25H29N5O6S
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.18
• IUPAC Name: (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2noc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C
• InChI: InChI=1S/C25H29N5O6S/c1-15(26-3)24(32)27-23-16(2)30(22(31)14-37(4,34)35)20-11-7-6-10-19(20)29(25(23)33)13-18-17-9-5-8-12-21(17)36-28-18/h5-12,15-16,23,26H,13-14H2,1-4H3,(H,27,32)/t15-,16-,23-/m0/s1
• InChIKey: PKGJQJIJEUTAME-KXNSMUHISA-N
• XLogP: 1.23
• TPSA: 141.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 72712342) is (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2noc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.

What is the InChIKey of (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The InChIKey is PKGJQJIJEUTAME-KXNSMUHISA-N. The full InChI is InChI=1S/C25H29N5O6S/c1-15(26-3)24(32)27-23-16(2)30(22(31)14-37(4,34)35)20-11-7-6-10-19(20)29(25(23)33)13-18-17-9-5-8-12-21(17)36-28-18/h5-12,15-16,23,26H,13-14H2,1-4H3,(H,27,32)/t15-,16-,23-/m0/s1.

What are the key properties of (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

(2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 527.60 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 72712342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).