2-benzyl-N-[(2R)-3-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-propan-2-ylsulfonylpropanamide

C31H52N2O6S — CID 163915221

About 2-benzyl-N-[(2R)-3-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-propan-2-ylsulfonylpropanamide

2-benzyl-N-[(2R)-3-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-propan-2-ylsulfonylpropanamide (PubChem CID 163915221) has the molecular formula C31H52N2O6S and a molecular weight of 580.83 g/mol. Its IUPAC name is 2-benzyl-N-[(2R)-3-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-propan-2-ylsulfonylpropanamide.

Molecular Properties

• Compound Name: 2-benzyl-N-[(2R)-3-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-propan-2-ylsulfonylpropanamide
• PubChem CID: 163915221
• Molecular Formula: C31H52N2O6S
• Molecular Weight: 580.83 g/mol
• Exact Mass: 580.35
• IUPAC Name: 2-benzyl-N-[(2R)-3-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-propan-2-ylsulfonylpropanamide
• SMILES: CC(C)C[C@H](O)[C@H](O)C(CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)C
• InChI: InChI=1S/C31H52N2O6S/c1-21(2)16-28(34)29(35)27(18-25-14-10-7-11-15-25)33-30(36)23(5)19-32-31(37)26(20-40(38,39)22(3)4)17-24-12-8-6-9-13-24/h6,8-9,12-13,21-23,25-29,34-35H,7,10-11,14-20H2,1-5H3,(H,32,37)(H,33,36)/t23-,26?,27?,28+,29-/m1/s1
• InChIKey: QVQKNNSKRJVVDU-CMFFIULKSA-N
• XLogP: 3.64
• TPSA: 132.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.83
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(2R)-3-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-propan-2-ylsulfonylpropanamide?

The IUPAC name of 2-benzyl-N-[(2R)-3-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-propan-2-ylsulfonylpropanamide (CID 163915221) is 2-benzyl-N-[(2R)-3-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-propan-2-ylsulfonylpropanamide.

What is the SMILES notation for 2-benzyl-N-[(2R)-3-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-propan-2-ylsulfonylpropanamide?

The canonical SMILES for 2-benzyl-N-[(2R)-3-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-propan-2-ylsulfonylpropanamide is CC(C)C[C@H](O)[C@H](O)C(CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)C.

What is the InChIKey of 2-benzyl-N-[(2R)-3-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-propan-2-ylsulfonylpropanamide?

The InChIKey is QVQKNNSKRJVVDU-CMFFIULKSA-N. The full InChI is InChI=1S/C31H52N2O6S/c1-21(2)16-28(34)29(35)27(18-25-14-10-7-11-15-25)33-30(36)23(5)19-32-31(37)26(20-40(38,39)22(3)4)17-24-12-8-6-9-13-24/h6,8-9,12-13,21-23,25-29,34-35H,7,10-11,14-20H2,1-5H3,(H,32,37)(H,33,36)/t23-,26?,27?,28+,29-/m1/s1.

What are the key properties of 2-benzyl-N-[(2R)-3-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-propan-2-ylsulfonylpropanamide?

2-benzyl-N-[(2R)-3-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-propan-2-ylsulfonylpropanamide has a molecular weight of 580.83 g/mol, XLogP of 3.64, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-N-[(2R)-3-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-propan-2-ylsulfonylpropanamide is sourced from PubChem (CID 163915221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).