benzyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate

C34H43N3O4S — CID 57153781

About benzyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate

benzyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate (PubChem CID 57153781) has the molecular formula C34H43N3O4S and a molecular weight of 589.80 g/mol. Its IUPAC name is benzyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate
• PubChem CID: 57153781
• Molecular Formula: C34H43N3O4S
• Molecular Weight: 589.80 g/mol
• Exact Mass: 589.30
• IUPAC Name: benzyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate
• SMILES: CN(C[C@H](CCN1CCC(N(CC2CC2)C(=O)OCc2ccccc2)CC1)c1ccccc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C34H43N3O4S/c1-35(42(39,40)33-15-9-4-10-16-33)26-31(30-13-7-3-8-14-30)19-22-36-23-20-32(21-24-36)37(25-28-17-18-28)34(38)41-27-29-11-5-2-6-12-29/h2-16,28,31-32H,17-27H2,1H3/t31-/m0/s1
• InChIKey: UNXXYTGACLKVSG-HKBQPEDESA-N
• XLogP: 5.99
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.80
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate?

The IUPAC name of benzyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate (CID 57153781) is benzyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate.

What is the SMILES notation for benzyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate?

The canonical SMILES for benzyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate is CN(C[C@H](CCN1CCC(N(CC2CC2)C(=O)OCc2ccccc2)CC1)c1ccccc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of benzyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate?

The InChIKey is UNXXYTGACLKVSG-HKBQPEDESA-N. The full InChI is InChI=1S/C34H43N3O4S/c1-35(42(39,40)33-15-9-4-10-16-33)26-31(30-13-7-3-8-14-30)19-22-36-23-20-32(21-24-36)37(25-28-17-18-28)34(38)41-27-29-11-5-2-6-12-29/h2-16,28,31-32H,17-27H2,1H3/t31-/m0/s1.

What are the key properties of benzyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate?

benzyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate has a molecular weight of 589.80 g/mol, XLogP of 5.99, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate is sourced from PubChem (CID 57153781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).