N-[1-[[(3S,4S)-4-amino-5-cyclohexyl-3-hydroxypentanoyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(tert-butylsulfamoylamino)-4-methylpentanamide

C30H51N5O6S — CID 70369407

About N-[1-[[(3S,4S)-4-amino-5-cyclohexyl-3-hydroxypentanoyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(tert-butylsulfamoylamino)-4-methylpentanamide

N-[1-[[(3S,4S)-4-amino-5-cyclohexyl-3-hydroxypentanoyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(tert-butylsulfamoylamino)-4-methylpentanamide (PubChem CID 70369407) has the molecular formula C30H51N5O6S and a molecular weight of 609.83 g/mol. Its IUPAC name is N-[1-[[(3S,4S)-4-amino-5-cyclohexyl-3-hydroxypentanoyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(tert-butylsulfamoylamino)-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[1-[[(3S,4S)-4-amino-5-cyclohexyl-3-hydroxypentanoyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(tert-butylsulfamoylamino)-4-methylpentanamide
• PubChem CID: 70369407
• Molecular Formula: C30H51N5O6S
• Molecular Weight: 609.83 g/mol
• Exact Mass: 609.36
• IUPAC Name: N-[1-[[(3S,4S)-4-amino-5-cyclohexyl-3-hydroxypentanoyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(tert-butylsulfamoylamino)-4-methylpentanamide
• SMILES: CC(C)CC(NS(=O)(=O)NC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(=O)C[C@H](O)[C@@H](N)CC1CCCCC1
• InChI: InChI=1S/C30H51N5O6S/c1-20(2)16-25(34-42(40,41)35-30(3,4)5)29(39)32-24(18-22-14-10-7-11-15-22)28(38)33-27(37)19-26(36)23(31)17-21-12-8-6-9-13-21/h7,10-11,14-15,20-21,23-26,34-36H,6,8-9,12-13,16-19,31H2,1-5H3,(H,32,39)(H,33,37,38)/t23-,24?,25?,26-/m0/s1
• InChIKey: HXBIXFKYDJWZCA-ALMXEBCXSA-N
• XLogP: 2.04
• TPSA: 179.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.83
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(3S,4S)-4-amino-5-cyclohexyl-3-hydroxypentanoyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(tert-butylsulfamoylamino)-4-methylpentanamide?

The IUPAC name of N-[1-[[(3S,4S)-4-amino-5-cyclohexyl-3-hydroxypentanoyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(tert-butylsulfamoylamino)-4-methylpentanamide (CID 70369407) is N-[1-[[(3S,4S)-4-amino-5-cyclohexyl-3-hydroxypentanoyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(tert-butylsulfamoylamino)-4-methylpentanamide.

What is the SMILES notation for N-[1-[[(3S,4S)-4-amino-5-cyclohexyl-3-hydroxypentanoyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(tert-butylsulfamoylamino)-4-methylpentanamide?

The canonical SMILES for N-[1-[[(3S,4S)-4-amino-5-cyclohexyl-3-hydroxypentanoyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(tert-butylsulfamoylamino)-4-methylpentanamide is CC(C)CC(NS(=O)(=O)NC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(=O)C[C@H](O)[C@@H](N)CC1CCCCC1.

What is the InChIKey of N-[1-[[(3S,4S)-4-amino-5-cyclohexyl-3-hydroxypentanoyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(tert-butylsulfamoylamino)-4-methylpentanamide?

The InChIKey is HXBIXFKYDJWZCA-ALMXEBCXSA-N. The full InChI is InChI=1S/C30H51N5O6S/c1-20(2)16-25(34-42(40,41)35-30(3,4)5)29(39)32-24(18-22-14-10-7-11-15-22)28(38)33-27(37)19-26(36)23(31)17-21-12-8-6-9-13-21/h7,10-11,14-15,20-21,23-26,34-36H,6,8-9,12-13,16-19,31H2,1-5H3,(H,32,39)(H,33,37,38)/t23-,24?,25?,26-/m0/s1.

What are the key properties of N-[1-[[(3S,4S)-4-amino-5-cyclohexyl-3-hydroxypentanoyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(tert-butylsulfamoylamino)-4-methylpentanamide?

N-[1-[[(3S,4S)-4-amino-5-cyclohexyl-3-hydroxypentanoyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(tert-butylsulfamoylamino)-4-methylpentanamide has a molecular weight of 609.83 g/mol, XLogP of 2.04, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(3S,4S)-4-amino-5-cyclohexyl-3-hydroxypentanoyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(tert-butylsulfamoylamino)-4-methylpentanamide is sourced from PubChem (CID 70369407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).