N-[(2R,5R)-6-[[(2S)-3-cyclopent-3-en-1-yl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3,4-dimethoxyphenyl)-6-[(2R)-oxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;N-[(2R,5R)-6-[[(2S)-3-(3,3-difluorocyclobutyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide

C128H179F2N7O30 — CID 158397991

IUPACN-[(2R,5R)-6-[[(2S)-3-cyclopent-3-en-1-yl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3,4-dimethoxyphenyl)-6-[(2R)-oxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;N-[(2R,5R)-6-[[(2S)-3-(3,3-difluorocyclobutyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide
SMILESCOc1ccc(C[C@H](CC(=O)[C@@H](C)NC(=O)C2CCC(O)CC2)C(=O)N[C@@H](CC2CC(F)(F)C2)C(=O)[C@@]2(C)CO2)cc1.COc1ccc(C[C@H](CC(=O)[C@@H](C)NC(=O)C2CCC(O)CC2)C(=O)N[C@@H](CC2CC=CC2)C(=O)[C@@]2(C)CO2)cc1.COc1ccc(C[C@H](NC(=O)[C@H](C)CC(=O)C2CCC(O)CC2)C(=O)C[C@@H](CC2CCCC2)C(=O)[C@@]2(C)CO2)cc1O.COc1ccc(C[C@H](NC(=O)[C@H](C)CC(=O)CN2CCOCC2)C(=O)CC(CC2CCCC2)C(=O)[C@H]2CO2)cc1OC
InChIInChI=1S/C33H47NO8.C32H46N2O8.C32H44N2O7.C31H42F2N2O7/c1-20(14-27(36)23-9-11-25(35)12-10-23)32(40)34-26(16-22-8-13-30(41-3)29(38)17-22)28(37)18-24(15-21-6-4-5-7-21)31(39)33(2)19-42-33;1-21(14-25(35)19-34-10-12-41-13-11-34)32(38)33-26(16-23-8-9-28(39-2)29(17-23)40-3)27(36)18-24(31(37)30-20-42-30)15-22-6-4-5-7-22;1-20(33-30(38)23-10-12-25(35)13-11-23)28(36)18-24(16-22-8-14-26(40-3)15-9-22)31(39)34-27(17-21-6-4-5-7-21)29(37)32(2)19-41-32;1-18(34-28(39)21-6-8-23(36)9-7-21)26(37)14-22(12-19-4-10-24(41-3)11-5-19)29(40)35-25(27(38)30(2)17-42-30)13-20-15-31(32,33)16-20/h8,13,17,20-21,23-26,35,38H,4-7,9-12,14-16,18-19H2,1-3H3,(H,34,40);8-9,17,21-22,24,26,30H,4-7,10-16,18-20H2,1-3H3,(H,33,38);4-5,8-9,14-15,20-21,23-25,27,35H,6-7,10-13,16-19H2,1-3H3,(H,33,38)(H,34,39);4-5,10-11,18,20-23,25,36H,6-9,12-17H2,1-3H3,(H,34,39)(H,35,40)/t20-,23?,24-,25?,26+,33-;21-,24?,26+,30-;20-,23?,24-,25?,27+,32-;18-,21?,22-,23?,25+,30-/m1111/s1
InChIKeyGXTDJNKBGJJQPH-CELTWPHUSA-N
MW2333.85 g/mol
LogP13.09
Rot. Bonds60

About N-[(2R,5R)-6-[[(2S)-3-cyclopent-3-en-1-yl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3,4-dimethoxyphenyl)-6-[(2R)-oxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;N-[(2R,5R)-6-[[(2S)-3-(3,3-difluorocyclobutyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide

N-[(2R,5R)-6-[[(2S)-3-cyclopent-3-en-1-yl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3,4-dimethoxyphenyl)-6-[(2R)-oxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;N-[(2R,5R)-6-[[(2S)-3-(3,3-difluorocyclobutyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide (PubChem CID 158397991) has the molecular formula C128H179F2N7O30 and a molecular weight of 2333.85 g/mol. Its IUPAC name is N-[(2R,5R)-6-[[(2S)-3-cyclopent-3-en-1-yl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3,4-dimethoxyphenyl)-6-[(2R)-oxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;N-[(2R,5R)-6-[[(2S)-3-(3,3-difluorocyclobutyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R,5R)-6-[[(2S)-3-cyclopent-3-en-1-yl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3,4-dimethoxyphenyl)-6-[(2R)-oxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;N-[(2R,5R)-6-[[(2S)-3-(3,3-difluorocyclobutyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide
PubChem CID158397991
Molecular FormulaC128H179F2N7O30
Molecular Weight2333.85 g/mol
Exact Mass2332.27
IUPAC NameN-[(2R,5R)-6-[[(2S)-3-cyclopent-3-en-1-yl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3,4-dimethoxyphenyl)-6-[(2R)-oxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;N-[(2R,5R)-6-[[(2S)-3-(3,3-difluorocyclobutyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide
SMILESCOc1ccc(C[C@H](CC(=O)[C@@H](C)NC(=O)C2CCC(O)CC2)C(=O)N[C@@H](CC2CC(F)(F)C2)C(=O)[C@@]2(C)CO2)cc1.COc1ccc(C[C@H](CC(=O)[C@@H](C)NC(=O)C2CCC(O)CC2)C(=O)N[C@@H](CC2CC=CC2)C(=O)[C@@]2(C)CO2)cc1.COc1ccc(C[C@H](NC(=O)[C@H](C)CC(=O)C2CCC(O)CC2)C(=O)C[C@@H](CC2CCCC2)C(=O)[C@@]2(C)CO2)cc1O.COc1ccc(C[C@H](NC(=O)[C@H](C)CC(=O)CN2CCOCC2)C(=O)CC(CC2CCCC2)C(=O)[C@H]2CO2)cc1OC
InChIInChI=1S/C33H47NO8.C32H46N2O8.C32H44N2O7.C31H42F2N2O7/c1-20(14-27(36)23-9-11-25(35)12-10-23)32(40)34-26(16-22-8-13-30(41-3)29(38)17-22)28(37)18-24(15-21-6-4-5-7-21)31(39)33(2)19-42-33;1-21(14-25(35)19-34-10-12-41-13-11-34)32(38)33-26(16-23-8-9-28(39-2)29(17-23)40-3)27(36)18-24(31(37)30-20-42-30)15-22-6-4-5-7-22;1-20(33-30(38)23-10-12-25(35)13-11-23)28(36)18-24(16-22-8-14-26(40-3)15-9-22)31(39)34-27(17-21-6-4-5-7-21)29(37)32(2)19-41-32;1-18(34-28(39)21-6-8-23(36)9-7-21)26(37)14-22(12-19-4-10-24(41-3)11-5-19)29(40)35-25(27(38)30(2)17-42-30)13-20-15-31(32,33)16-20/h8,13,17,20-21,23-26,35,38H,4-7,9-12,14-16,18-19H2,1-3H3,(H,34,40);8-9,17,21-22,24,26,30H,4-7,10-16,18-20H2,1-3H3,(H,33,38);4-5,8-9,14-15,20-21,23-25,27,35H,6-7,10-13,16-19H2,1-3H3,(H,33,38)(H,34,39);4-5,10-11,18,20-23,25,36H,6-9,12-17H2,1-3H3,(H,34,39)(H,35,40)/t20-,23?,24-,25?,26+,33-;21-,24?,26+,30-;20-,23?,24-,25?,27+,32-;18-,21?,22-,23?,25+,30-/m1111/s1
InChIKeyGXTDJNKBGJJQPH-CELTWPHUSA-N
XLogP13.09
TPSA534.96 Ų
H-Bond Donors10
H-Bond Acceptors31
Rotatable Bonds60
Heavy Atoms167
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002333.85
LogP ≤ 513.09
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[(2R,5R)-6-[[(2S)-3-cyclopent-3-en-1-yl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3,4-dimethoxyphenyl)-6-[(2R)-oxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;N-[(2R,5R)-6-[[(2S)-3-(3,3-difluorocyclobutyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2R,5R)-6-[[(2S)-3-cyclopent-3-en-1-yl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3,4-dimethoxyphenyl)-6-[(2R)-oxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;N-[(2R,5R)-6-[[(2S)-3-(3,3-difluorocyclobutyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide?
The IUPAC name of N-[(2R,5R)-6-[[(2S)-3-cyclopent-3-en-1-yl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3,4-dimethoxyphenyl)-6-[(2R)-oxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;N-[(2R,5R)-6-[[(2S)-3-(3,3-difluorocyclobutyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide (CID 158397991) is N-[(2R,5R)-6-[[(2S)-3-cyclopent-3-en-1-yl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3,4-dimethoxyphenyl)-6-[(2R)-oxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;N-[(2R,5R)-6-[[(2S)-3-(3,3-difluorocyclobutyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2R,5R)-6-[[(2S)-3-cyclopent-3-en-1-yl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3,4-dimethoxyphenyl)-6-[(2R)-oxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;N-[(2R,5R)-6-[[(2S)-3-(3,3-difluorocyclobutyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for N-[(2R,5R)-6-[[(2S)-3-cyclopent-3-en-1-yl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3,4-dimethoxyphenyl)-6-[(2R)-oxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;N-[(2R,5R)-6-[[(2S)-3-(3,3-difluorocyclobutyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide is COc1ccc(C[C@H](CC(=O)[C@@H](C)NC(=O)C2CCC(O)CC2)C(=O)N[C@@H](CC2CC(F)(F)C2)C(=O)[C@@]2(C)CO2)cc1.COc1ccc(C[C@H](CC(=O)[C@@H](C)NC(=O)C2CCC(O)CC2)C(=O)N[C@@H](CC2CC=CC2)C(=O)[C@@]2(C)CO2)cc1.COc1ccc(C[C@H](NC(=O)[C@H](C)CC(=O)C2CCC(O)CC2)C(=O)C[C@@H](CC2CCCC2)C(=O)[C@@]2(C)CO2)cc1O.COc1ccc(C[C@H](NC(=O)[C@H](C)CC(=O)CN2CCOCC2)C(=O)CC(CC2CCCC2)C(=O)[C@H]2CO2)cc1OC.
What is the InChIKey of N-[(2R,5R)-6-[[(2S)-3-cyclopent-3-en-1-yl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3,4-dimethoxyphenyl)-6-[(2R)-oxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;N-[(2R,5R)-6-[[(2S)-3-(3,3-difluorocyclobutyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide?
The InChIKey is GXTDJNKBGJJQPH-CELTWPHUSA-N. The full InChI is InChI=1S/C33H47NO8.C32H46N2O8.C32H44N2O7.C31H42F2N2O7/c1-20(14-27(36)23-9-11-25(35)12-10-23)32(40)34-26(16-22-8-13-30(41-3)29(38)17-22)28(37)18-24(15-21-6-4-5-7-21)31(39)33(2)19-42-33;1-21(14-25(35)19-34-10-12-41-13-11-34)32(38)33-26(16-23-8-9-28(39-2)29(17-23)40-3)27(36)18-24(31(37)30-20-42-30)15-22-6-4-5-7-22;1-20(33-30(38)23-10-12-25(35)13-11-23)28(36)18-24(16-22-8-14-26(40-3)15-9-22)31(39)34-27(17-21-6-4-5-7-21)29(37)32(2)19-41-32;1-18(34-28(39)21-6-8-23(36)9-7-21)26(37)14-22(12-19-4-10-24(41-3)11-5-19)29(40)35-25(27(38)30(2)17-42-30)13-20-15-31(32,33)16-20/h8,13,17,20-21,23-26,35,38H,4-7,9-12,14-16,18-19H2,1-3H3,(H,34,40);8-9,17,21-22,24,26,30H,4-7,10-16,18-20H2,1-3H3,(H,33,38);4-5,8-9,14-15,20-21,23-25,27,35H,6-7,10-13,16-19H2,1-3H3,(H,33,38)(H,34,39);4-5,10-11,18,20-23,25,36H,6-9,12-17H2,1-3H3,(H,34,39)(H,35,40)/t20-,23?,24-,25?,26+,33-;21-,24?,26+,30-;20-,23?,24-,25?,27+,32-;18-,21?,22-,23?,25+,30-/m1111/s1.
What are the key properties of N-[(2R,5R)-6-[[(2S)-3-cyclopent-3-en-1-yl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3,4-dimethoxyphenyl)-6-[(2R)-oxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;N-[(2R,5R)-6-[[(2S)-3-(3,3-difluorocyclobutyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide?
N-[(2R,5R)-6-[[(2S)-3-cyclopent-3-en-1-yl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3,4-dimethoxyphenyl)-6-[(2R)-oxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;N-[(2R,5R)-6-[[(2S)-3-(3,3-difluorocyclobutyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide has a molecular weight of 2333.85 g/mol, XLogP of 13.09, 60 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,5R)-6-[[(2S)-3-cyclopent-3-en-1-yl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3,4-dimethoxyphenyl)-6-[(2R)-oxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(2R)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;N-[(2R,5R)-6-[[(2S)-3-(3,3-difluorocyclobutyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 158397991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).