tert-butyl 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;3-methyl-2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoic acid;trans-(1S,3S)-3-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide

C69H95N11O13S2 — CID 160961382

IUPACtert-butyl 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;3-methyl-2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoic acid;trans-(1S,3S)-3-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide
SMILESCC(C)C(C(=O)O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)no1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)no2)C(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2CC[C@H](O)C2)cc1
InChIInChI=1S/C34H46N6O6S.C18H22N2O2S.C17H27N3O5/c1-20(2)29(27-17-28(37-46-27)38-12-14-39(15-13-38)33(44)45-34(5,6)7)32(43)40-18-25(41)16-26(40)31(42)36-21(3)23-8-10-24(11-9-23)30-22(4)35-19-47-30;1-11(20-18(22)15-7-8-16(21)9-15)13-3-5-14(6-4-13)17-12(2)19-10-23-17;1-11(2)14(15(21)22)12-10-13(18-25-12)19-6-8-20(9-7-19)16(23)24-17(3,4)5/h8-11,17,19-21,25-26,29,41H,12-16,18H2,1-7H3,(H,36,42);3-6,10-11,15-16,21H,7-9H2,1-2H3,(H,20,22);10-11,14H,6-9H2,1-5H3,(H,21,22)/t21-,25+,26-,29?;11-,15-,16-;/m00./s1
InChIKeySXBAXTVPQRVEEH-KXTVSLDDSA-N
MW1350.72 g/mol
LogP10.76
Rot. Bonds16

About tert-butyl 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;3-methyl-2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoic acid;trans-(1S,3S)-3-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide

tert-butyl 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;3-methyl-2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoic acid;trans-(1S,3S)-3-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide (PubChem CID 160961382) has the molecular formula C69H95N11O13S2 and a molecular weight of 1350.72 g/mol. Its IUPAC name is tert-butyl 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;3-methyl-2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoic acid;trans-(1S,3S)-3-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametert-butyl 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;3-methyl-2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoic acid;trans-(1S,3S)-3-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide
PubChem CID160961382
Molecular FormulaC69H95N11O13S2
Molecular Weight1350.72 g/mol
Exact Mass1349.66
IUPAC Nametert-butyl 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;3-methyl-2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoic acid;trans-(1S,3S)-3-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide
SMILESCC(C)C(C(=O)O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)no1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)no2)C(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2CC[C@H](O)C2)cc1
InChIInChI=1S/C34H46N6O6S.C18H22N2O2S.C17H27N3O5/c1-20(2)29(27-17-28(37-46-27)38-12-14-39(15-13-38)33(44)45-34(5,6)7)32(43)40-18-25(41)16-26(40)31(42)36-21(3)23-8-10-24(11-9-23)30-22(4)35-19-47-30;1-11(20-18(22)15-7-8-16(21)9-15)13-3-5-14(6-4-13)17-12(2)19-10-23-17;1-11(2)14(15(21)22)12-10-13(18-25-12)19-6-8-20(9-7-19)16(23)24-17(3,4)5/h8-11,17,19-21,25-26,29,41H,12-16,18H2,1-7H3,(H,36,42);3-6,10-11,15-16,21H,7-9H2,1-2H3,(H,20,22);10-11,14H,6-9H2,1-5H3,(H,21,22)/t21-,25+,26-,29?;11-,15-,16-;/m00./s1
InChIKeySXBAXTVPQRVEEH-KXTVSLDDSA-N
XLogP10.76
TPSA299.67 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001350.72
LogP ≤ 510.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze tert-butyl 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;3-methyl-2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoic acid;trans-(1S,3S)-3-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[4-[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 170050770
tert-butyl 4-[[4-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 169000585
tert-butyl 4-[1-[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]azetidin-3-yl]oxypiperidine-1-carboxylate
CID 169000708
tert-butyl 3-[[1-[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]azetidine-1-carboxylate
CID 176799936
tert-butyl 4-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate
CID 139577248
2-tert-butyl-4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylic acid
CID 176886150
1-[2-[3-[3-(2,2-diethyl-3-methylbutyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 171106539
(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-2-[3-(4-hydroxypiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 176639295
tert-butyl N-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylcarbamate
CID 170048126
ethane;4-hydroxy-1-[3-methyl-2-(1,2-oxazol-5-yl)butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 156885473
(2S,4R)-1-[(2R)-2-[3-(1,3-dioxol-2-ylmethyl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 176897715
(2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 163400986

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;3-methyl-2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoic acid;trans-(1S,3S)-3-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide?
The IUPAC name of tert-butyl 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;3-methyl-2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoic acid;trans-(1S,3S)-3-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide (CID 160961382) is tert-butyl 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;3-methyl-2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoic acid;trans-(1S,3S)-3-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide.
What is the SMILES notation for tert-butyl 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;3-methyl-2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoic acid;trans-(1S,3S)-3-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide?
The canonical SMILES for tert-butyl 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;3-methyl-2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoic acid;trans-(1S,3S)-3-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide is CC(C)C(C(=O)O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)no1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)no2)C(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2CC[C@H](O)C2)cc1.
What is the InChIKey of tert-butyl 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;3-methyl-2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoic acid;trans-(1S,3S)-3-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide?
The InChIKey is SXBAXTVPQRVEEH-KXTVSLDDSA-N. The full InChI is InChI=1S/C34H46N6O6S.C18H22N2O2S.C17H27N3O5/c1-20(2)29(27-17-28(37-46-27)38-12-14-39(15-13-38)33(44)45-34(5,6)7)32(43)40-18-25(41)16-26(40)31(42)36-21(3)23-8-10-24(11-9-23)30-22(4)35-19-47-30;1-11(20-18(22)15-7-8-16(21)9-15)13-3-5-14(6-4-13)17-12(2)19-10-23-17;1-11(2)14(15(21)22)12-10-13(18-25-12)19-6-8-20(9-7-19)16(23)24-17(3,4)5/h8-11,17,19-21,25-26,29,41H,12-16,18H2,1-7H3,(H,36,42);3-6,10-11,15-16,21H,7-9H2,1-2H3,(H,20,22);10-11,14H,6-9H2,1-5H3,(H,21,22)/t21-,25+,26-,29?;11-,15-,16-;/m00./s1.
What are the key properties of tert-butyl 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;3-methyl-2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoic acid;trans-(1S,3S)-3-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide?
tert-butyl 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;3-methyl-2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoic acid;trans-(1S,3S)-3-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide has a molecular weight of 1350.72 g/mol, XLogP of 10.76, 16 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;3-methyl-2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoic acid;trans-(1S,3S)-3-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 160961382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).