benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(1-propan-2-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate

C33H48N4O4 — CID 10303270

About benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(1-propan-2-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(1-propan-2-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 10303270) has the molecular formula C33H48N4O4 and a molecular weight of 564.77 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(1-propan-2-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(1-propan-2-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 10303270
• Molecular Formula: C33H48N4O4
• Molecular Weight: 564.77 g/mol
• Exact Mass: 564.37
• IUPAC Name: benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(1-propan-2-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)CN1CCN(C(C)C)c2ccccc2C1
• InChI: InChI=1S/C33H48N4O4/c1-23(2)18-28(31(38)21-36-16-17-37(25(5)6)30-15-11-10-14-27(30)20-36)34-32(39)29(19-24(3)4)35-33(40)41-22-26-12-8-7-9-13-26/h7-15,23-25,28-29H,16-22H2,1-6H3,(H,34,39)(H,35,40)/t28-,29-/m0/s1
• InChIKey: PBJADGKGBNLOBG-VMPREFPWSA-N
• XLogP: 5.16
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.77
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(1-propan-2-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(1-propan-2-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate (CID 10303270) is benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(1-propan-2-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(1-propan-2-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(1-propan-2-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)CN1CCN(C(C)C)c2ccccc2C1.

What is the InChIKey of benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(1-propan-2-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate?

The InChIKey is PBJADGKGBNLOBG-VMPREFPWSA-N. The full InChI is InChI=1S/C33H48N4O4/c1-23(2)18-28(31(38)21-36-16-17-37(25(5)6)30-15-11-10-14-27(30)20-36)34-32(39)29(19-24(3)4)35-33(40)41-22-26-12-8-7-9-13-26/h7-15,23-25,28-29H,16-22H2,1-6H3,(H,34,39)(H,35,40)/t28-,29-/m0/s1.

What are the key properties of benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(1-propan-2-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(1-propan-2-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 564.77 g/mol, XLogP of 5.16, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(1-propan-2-yl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10303270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).