(2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-6-(propan-2-ylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate

C34H50ClN5O4S — CID 146257564

IUPAC(2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-6-(propan-2-ylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
SMILESCc1ccc(OC(=O)N2CCN(C(=O)[C@@H](CCCCNC(C)C)NC3CCCCC3)[C@H](C(=O)NCc3cccs3)C2)c(Cl)c1C
InChIInChI=1S/C34H50ClN5O4S/c1-23(2)36-17-9-8-14-28(38-26-11-6-5-7-12-26)33(42)40-19-18-39(22-29(40)32(41)37-21-27-13-10-20-45-27)34(43)44-30-16-15-24(3)25(4)31(30)35/h10,13,15-16,20,23,26,28-29,36,38H,5-9,11-12,14,17-19,21-22H2,1-4H3,(H,37,41)/t28-,29+/m1/s1
InChIKeyUXGSPHQPLYXCBN-WDYNHAJCSA-N
MW660.33 g/mol
LogP5.81
Rot. Bonds13

About (2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-6-(propan-2-ylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate

(2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-6-(propan-2-ylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 146257564) has the molecular formula C34H50ClN5O4S and a molecular weight of 660.33 g/mol. Its IUPAC name is (2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-6-(propan-2-ylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-6-(propan-2-ylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
PubChem CID146257564
Molecular FormulaC34H50ClN5O4S
Molecular Weight660.33 g/mol
Exact Mass659.33
IUPAC Name(2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-6-(propan-2-ylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
SMILESCc1ccc(OC(=O)N2CCN(C(=O)[C@@H](CCCCNC(C)C)NC3CCCCC3)[C@H](C(=O)NCc3cccs3)C2)c(Cl)c1C
InChIInChI=1S/C34H50ClN5O4S/c1-23(2)36-17-9-8-14-28(38-26-11-6-5-7-12-26)33(42)40-19-18-39(22-29(40)32(41)37-21-27-13-10-20-45-27)34(43)44-30-16-15-24(3)25(4)31(30)35/h10,13,15-16,20,23,26,28-29,36,38H,5-9,11-12,14,17-19,21-22H2,1-4H3,(H,37,41)/t28-,29+/m1/s1
InChIKeyUXGSPHQPLYXCBN-WDYNHAJCSA-N
XLogP5.81
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.33
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2-chlorophenyl) (3S)-4-[2-(1-acetylpiperidin-4-yl)-2-(cyclohexylamino)acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146263871
(4-methylquinazolin-8-yl) (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146263708
(2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146263833
(2-chlorophenyl) (3S)-4-[2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146263675
1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 170120032
1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146257565
[3-(aminomethyl)phenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146257481
[3-[amino(methoxy)methyl]phenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146257356
[4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-3-(1-deuteriocyclohexyl)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 153280677
(3S)-4-[(2R)-2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylic acid
CID 146257468
(2S)-1-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-[bis(deuteriomethyl)amino]hexanoyl]-4-(2-cyclopentylacetyl)-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
CID 153280667
(2S)-1-[3-cyclohexyl-2-(cyclohexylamino)propanoyl]-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
CID 146257438

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-6-(propan-2-ylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of (2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-6-(propan-2-ylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate (CID 146257564) is (2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-6-(propan-2-ylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for (2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-6-(propan-2-ylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for (2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-6-(propan-2-ylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate is Cc1ccc(OC(=O)N2CCN(C(=O)[C@@H](CCCCNC(C)C)NC3CCCCC3)[C@H](C(=O)NCc3cccs3)C2)c(Cl)c1C.
What is the InChIKey of (2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-6-(propan-2-ylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is UXGSPHQPLYXCBN-WDYNHAJCSA-N. The full InChI is InChI=1S/C34H50ClN5O4S/c1-23(2)36-17-9-8-14-28(38-26-11-6-5-7-12-26)33(42)40-19-18-39(22-29(40)32(41)37-21-27-13-10-20-45-27)34(43)44-30-16-15-24(3)25(4)31(30)35/h10,13,15-16,20,23,26,28-29,36,38H,5-9,11-12,14,17-19,21-22H2,1-4H3,(H,37,41)/t28-,29+/m1/s1.
What are the key properties of (2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-6-(propan-2-ylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?
(2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-6-(propan-2-ylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 660.33 g/mol, XLogP of 5.81, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-6-(propan-2-ylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 146257564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).