5-methyl-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]hexanamide

C25H31N5O3 — CID 70142541

About 5-methyl-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]hexanamide

5-methyl-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]hexanamide (PubChem CID 70142541) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 5-methyl-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 5-methyl-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]hexanamide
• PubChem CID: 70142541
• Molecular Formula: C25H31N5O3
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.24
• IUPAC Name: 5-methyl-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]hexanamide
• SMILES: CC(C)CCCC(=O)N[C@@H](C)C(=O)N[C@H]1N=C(c2ccccn2)c2ccccc2N(C)C1=O
• InChI: InChI=1S/C25H31N5O3/c1-16(2)10-9-14-21(31)27-17(3)24(32)29-23-25(33)30(4)20-13-6-5-11-18(20)22(28-23)19-12-7-8-15-26-19/h5-8,11-13,15-17,23H,9-10,14H2,1-4H3,(H,27,31)(H,29,32)/t17-,23+/m0/s1
• InChIKey: CRWUIOKOIICSNK-GAJHUEQPSA-N
• XLogP: 2.67
• TPSA: 103.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]hexanamide?

The IUPAC name of 5-methyl-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]hexanamide (CID 70142541) is 5-methyl-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]hexanamide.

What is the SMILES notation for 5-methyl-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]hexanamide?

The canonical SMILES for 5-methyl-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]hexanamide is CC(C)CCCC(=O)N[C@@H](C)C(=O)N[C@H]1N=C(c2ccccn2)c2ccccc2N(C)C1=O.

What is the InChIKey of 5-methyl-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]hexanamide?

The InChIKey is CRWUIOKOIICSNK-GAJHUEQPSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-16(2)10-9-14-21(31)27-17(3)24(32)29-23-25(33)30(4)20-13-6-5-11-18(20)22(28-23)19-12-7-8-15-26-19/h5-8,11-13,15-17,23H,9-10,14H2,1-4H3,(H,27,31)(H,29,32)/t17-,23+/m0/s1.

What are the key properties of 5-methyl-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]hexanamide?

5-methyl-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]hexanamide has a molecular weight of 449.56 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 70142541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).