2-benzyl-N-[(2R)-1-[[(2R,3S,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide

C34H57N3O6S — CID 90848894

About 2-benzyl-N-[(2R)-1-[[(2R,3S,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide

2-benzyl-N-[(2R)-1-[[(2R,3S,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide (PubChem CID 90848894) has the molecular formula C34H57N3O6S and a molecular weight of 635.91 g/mol. Its IUPAC name is 2-benzyl-N-[(2R)-1-[[(2R,3S,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide.

Molecular Properties

• Compound Name: 2-benzyl-N-[(2R)-1-[[(2R,3S,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide
• PubChem CID: 90848894
• Molecular Formula: C34H57N3O6S
• Molecular Weight: 635.91 g/mol
• Exact Mass: 635.40
• IUPAC Name: 2-benzyl-N-[(2R)-1-[[(2R,3S,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide
• SMILES: CC(C)C[C@@H](O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@@H](CC1CC1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)CCN(C)C
• InChI: InChI=1S/C34H57N3O6S/c1-24(2)19-31(38)32(39)29(21-26-13-9-6-10-14-26)35-34(41)30(22-27-15-16-27)36-33(40)28(20-25-11-7-5-8-12-25)23-44(42,43)18-17-37(3)4/h5,7-8,11-12,24,26-32,38-39H,6,9-10,13-23H2,1-4H3,(H,35,41)(H,36,40)/t28?,29-,30-,31-,32+/m1/s1
• InChIKey: PFDZGWORZZKPOZ-MLOBAQCSSA-N
• XLogP: 3.33
• TPSA: 136.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.91
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(2R)-1-[[(2R,3S,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide?

The IUPAC name of 2-benzyl-N-[(2R)-1-[[(2R,3S,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide (CID 90848894) is 2-benzyl-N-[(2R)-1-[[(2R,3S,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide.

What is the SMILES notation for 2-benzyl-N-[(2R)-1-[[(2R,3S,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide?

The canonical SMILES for 2-benzyl-N-[(2R)-1-[[(2R,3S,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide is CC(C)C[C@@H](O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@@H](CC1CC1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)CCN(C)C.

What is the InChIKey of 2-benzyl-N-[(2R)-1-[[(2R,3S,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide?

The InChIKey is PFDZGWORZZKPOZ-MLOBAQCSSA-N. The full InChI is InChI=1S/C34H57N3O6S/c1-24(2)19-31(38)32(39)29(21-26-13-9-6-10-14-26)35-34(41)30(22-27-15-16-27)36-33(40)28(20-25-11-7-5-8-12-25)23-44(42,43)18-17-37(3)4/h5,7-8,11-12,24,26-32,38-39H,6,9-10,13-23H2,1-4H3,(H,35,41)(H,36,40)/t28?,29-,30-,31-,32+/m1/s1.

What are the key properties of 2-benzyl-N-[(2R)-1-[[(2R,3S,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide?

2-benzyl-N-[(2R)-1-[[(2R,3S,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide has a molecular weight of 635.91 g/mol, XLogP of 3.33, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-N-[(2R)-1-[[(2R,3S,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide is sourced from PubChem (CID 90848894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).