(2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-methylsulfonylpiperazine-2-carboxamide

C31H42ClFN4O6S — CID 102005900

IUPAC(2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-methylsulfonylpiperazine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CN(S(C)(=O)=O)CCN1C[C@@H](O)C[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H]1c2cc(Cl)ccc2C[C@H]1O
InChIInChI=1S/C31H42ClFN4O6S/c1-31(2,3)35-30(41)26-18-37(44(4,42)43)12-11-36(26)17-24(38)14-21(13-19-5-9-23(33)10-6-19)29(40)34-28-25-16-22(32)8-7-20(25)15-27(28)39/h5-10,16,21,24,26-28,38-39H,11-15,17-18H2,1-4H3,(H,34,40)(H,35,41)/t21-,24+,26+,27-,28+/m1/s1
InChIKeyMSNMRZCVTLBGTN-JUCQVTBNSA-N
MW653.22 g/mol
LogP2.02
Rot. Bonds10

About (2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-methylsulfonylpiperazine-2-carboxamide

(2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-methylsulfonylpiperazine-2-carboxamide (PubChem CID 102005900) has the molecular formula C31H42ClFN4O6S and a molecular weight of 653.22 g/mol. Its IUPAC name is (2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-methylsulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-methylsulfonylpiperazine-2-carboxamide
PubChem CID102005900
Molecular FormulaC31H42ClFN4O6S
Molecular Weight653.22 g/mol
Exact Mass652.25
IUPAC Name(2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-methylsulfonylpiperazine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CN(S(C)(=O)=O)CCN1C[C@@H](O)C[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H]1c2cc(Cl)ccc2C[C@H]1O
InChIInChI=1S/C31H42ClFN4O6S/c1-31(2,3)35-30(41)26-18-37(44(4,42)43)12-11-36(26)17-24(38)14-21(13-19-5-9-23(33)10-6-19)29(40)34-28-25-16-22(32)8-7-20(25)15-27(28)39/h5-10,16,21,24,26-28,38-39H,11-15,17-18H2,1-4H3,(H,34,40)(H,35,41)/t21-,24+,26+,27-,28+/m1/s1
InChIKeyMSNMRZCVTLBGTN-JUCQVTBNSA-N
XLogP2.02
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.22
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-methylsulfonylpiperazine-2-carboxamide with MolForge

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Related Compounds

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(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(2,4-difluorophenyl)methyl]piperazine-2-carboxamide
CID 44343617
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-N-tert-butyl-4-methylsulfonyl-piperazine-2-carboxamide
CID 5479544
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-N-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide
CID 5480833
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide
CID 44343439
1-[4-benzyl-2-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide
CID 22899299
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-ethylpiperazine-2-carboxamide
CID 44343426
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(4,4,4-trifluorobutyl)piperazine-2-carboxamide
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(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-N-tert-butyl-4-[(2,4-difluorophenyl)methyl]piperazine-2-carboxamide
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Metabolite M6
CID 131770010
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-N-tert-butyl-4-ethyl-piperazine-2-carboxamide
CID 5479522
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-methylsulfonylpiperazine-2-carboxamide?
The IUPAC name of (2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-methylsulfonylpiperazine-2-carboxamide (CID 102005900) is (2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-methylsulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-methylsulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-methylsulfonylpiperazine-2-carboxamide is CC(C)(C)NC(=O)[C@@H]1CN(S(C)(=O)=O)CCN1C[C@@H](O)C[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H]1c2cc(Cl)ccc2C[C@H]1O.
What is the InChIKey of (2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-methylsulfonylpiperazine-2-carboxamide?
The InChIKey is MSNMRZCVTLBGTN-JUCQVTBNSA-N. The full InChI is InChI=1S/C31H42ClFN4O6S/c1-31(2,3)35-30(41)26-18-37(44(4,42)43)12-11-36(26)17-24(38)14-21(13-19-5-9-23(33)10-6-19)29(40)34-28-25-16-22(32)8-7-20(25)15-27(28)39/h5-10,16,21,24,26-28,38-39H,11-15,17-18H2,1-4H3,(H,34,40)(H,35,41)/t21-,24+,26+,27-,28+/m1/s1.
What are the key properties of (2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-methylsulfonylpiperazine-2-carboxamide?
(2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-methylsulfonylpiperazine-2-carboxamide has a molecular weight of 653.22 g/mol, XLogP of 2.02, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-methylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 102005900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).