[(2S,3R)-1-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]-methylcarbamic acid

C33H45ClN4O6S — CID 146619746

IUPAC[(2S,3R)-1-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@H](C(=O)NC1CCCC1CC[C@H]1CNCCN1S(=O)(=O)c1ccccc1)[C@@H](c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C33H45ClN4O6S/c1-37(33(40)41)31(30(25-16-20-44-21-17-25)24-10-13-26(34)14-11-24)32(39)36-29-9-5-6-23(29)12-15-27-22-35-18-19-38(27)45(42,43)28-7-3-2-4-8-28/h2-4,7-8,10-11,13-14,23,25,27,29-31,35H,5-6,9,12,15-22H2,1H3,(H,36,39)(H,40,41)/t23?,27-,29?,30-,31-/m0/s1
InChIKeyVMQVTLXUUOACBK-KLRURDBSSA-N
MW661.27 g/mol
LogP4.56
Rot. Bonds11

About [(2S,3R)-1-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]-methylcarbamic acid

[(2S,3R)-1-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 146619746) has the molecular formula C33H45ClN4O6S and a molecular weight of 661.27 g/mol. Its IUPAC name is [(2S,3R)-1-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S,3R)-1-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]-methylcarbamic acid
PubChem CID146619746
Molecular FormulaC33H45ClN4O6S
Molecular Weight661.27 g/mol
Exact Mass660.27
IUPAC Name[(2S,3R)-1-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@H](C(=O)NC1CCCC1CC[C@H]1CNCCN1S(=O)(=O)c1ccccc1)[C@@H](c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C33H45ClN4O6S/c1-37(33(40)41)31(30(25-16-20-44-21-17-25)24-10-13-26(34)14-11-24)32(39)36-29-9-5-6-23(29)12-15-27-22-35-18-19-38(27)45(42,43)28-7-3-2-4-8-28/h2-4,7-8,10-11,13-14,23,25,27,29-31,35H,5-6,9,12,15-22H2,1H3,(H,36,39)(H,40,41)/t23?,27-,29?,30-,31-/m0/s1
InChIKeyVMQVTLXUUOACBK-KLRURDBSSA-N
XLogP4.56
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.27
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S,3R)-1-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S,3R)-1-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]-methylcarbamic acid (CID 146619746) is [(2S,3R)-1-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S,3R)-1-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S,3R)-1-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]-methylcarbamic acid is CN(C(=O)O)[C@H](C(=O)NC1CCCC1CC[C@H]1CNCCN1S(=O)(=O)c1ccccc1)[C@@H](c1ccc(Cl)cc1)C1CCOCC1.
What is the InChIKey of [(2S,3R)-1-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]-methylcarbamic acid?
The InChIKey is VMQVTLXUUOACBK-KLRURDBSSA-N. The full InChI is InChI=1S/C33H45ClN4O6S/c1-37(33(40)41)31(30(25-16-20-44-21-17-25)24-10-13-26(34)14-11-24)32(39)36-29-9-5-6-23(29)12-15-27-22-35-18-19-38(27)45(42,43)28-7-3-2-4-8-28/h2-4,7-8,10-11,13-14,23,25,27,29-31,35H,5-6,9,12,15-22H2,1H3,(H,36,39)(H,40,41)/t23?,27-,29?,30-,31-/m0/s1.
What are the key properties of [(2S,3R)-1-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]-methylcarbamic acid?
[(2S,3R)-1-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 661.27 g/mol, XLogP of 4.56, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 146619746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).