N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-4-[(2-methylphenyl)sulfonylamino]benzamide

C29H37N3O6S — CID 44570997

IUPACN-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-4-[(2-methylphenyl)sulfonylamino]benzamide
SMILESCC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2C)cc1
InChIInChI=1S/C29H37N3O6S/c1-4-24-26(23(33)18-38-24)31-28(35)22(17-29(3)15-7-8-16-29)30-27(34)20-11-13-21(14-12-20)32-39(36,37)25-10-6-5-9-19(25)2/h5-6,9-14,22,24,26,32H,4,7-8,15-18H2,1-3H3,(H,30,34)(H,31,35)/t22-,24-,26+/m0/s1
InChIKeyQIZMDQBBKHFWJF-LLZJGCNPSA-N
MW555.70 g/mol
LogP3.73
Rot. Bonds10

About N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-4-[(2-methylphenyl)sulfonylamino]benzamide

N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-4-[(2-methylphenyl)sulfonylamino]benzamide (PubChem CID 44570997) has the molecular formula C29H37N3O6S and a molecular weight of 555.70 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-4-[(2-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-4-[(2-methylphenyl)sulfonylamino]benzamide
PubChem CID44570997
Molecular FormulaC29H37N3O6S
Molecular Weight555.70 g/mol
Exact Mass555.24
IUPAC NameN-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-4-[(2-methylphenyl)sulfonylamino]benzamide
SMILESCC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2C)cc1
InChIInChI=1S/C29H37N3O6S/c1-4-24-26(23(33)18-38-24)31-28(35)22(17-29(3)15-7-8-16-29)30-27(34)20-11-13-21(14-12-20)32-39(36,37)25-10-6-5-9-19(25)2/h5-6,9-14,22,24,26,32H,4,7-8,15-18H2,1-3H3,(H,30,34)(H,31,35)/t22-,24-,26+/m0/s1
InChIKeyQIZMDQBBKHFWJF-LLZJGCNPSA-N
XLogP3.73
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.70
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-4-[(2-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-4-[(2-methylphenyl)sulfonylamino]benzamide (CID 44570997) is N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-4-[(2-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-4-[(2-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-4-[(2-methylphenyl)sulfonylamino]benzamide is CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2C)cc1.
What is the InChIKey of N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-4-[(2-methylphenyl)sulfonylamino]benzamide?
The InChIKey is QIZMDQBBKHFWJF-LLZJGCNPSA-N. The full InChI is InChI=1S/C29H37N3O6S/c1-4-24-26(23(33)18-38-24)31-28(35)22(17-29(3)15-7-8-16-29)30-27(34)20-11-13-21(14-12-20)32-39(36,37)25-10-6-5-9-19(25)2/h5-6,9-14,22,24,26,32H,4,7-8,15-18H2,1-3H3,(H,30,34)(H,31,35)/t22-,24-,26+/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-4-[(2-methylphenyl)sulfonylamino]benzamide?
N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-4-[(2-methylphenyl)sulfonylamino]benzamide has a molecular weight of 555.70 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-4-[(2-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 44570997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).