(2S)-1-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]-4-methylidenepyrrolidine-2-carboxamide;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;prop-2-enyl N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamate

C116H171N17O16 — CID 158842888

IUPAC(2S)-1-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]-4-methylidenepyrrolidine-2-carboxamide;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;prop-2-enyl N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamate
SMILESC.C.C.C.C=C1C[C@@H](C(=O)N[C@@H](CCC)/C(=N/C)C(=O)NC2CC2)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1.C=C1C[C@@H](C(=O)N[C@@H](CCC)/C(=N/C)C(=O)NC2CC2)N(C(=O)[C@@H](NC(=O)CC2CCCCC2)C(C)(C)C)C1.C=C1C[C@@H](C(=O)N[C@@H](CCC)/C(=N/C)C(=O)NC2CC2)N(C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)(C)C)C1.C=CCOC(=O)N[C@@H](CCC)/C(=N\C)C(=O)NC1CC1
InChIInChI=1S/C37H47N5O5.C31H36N4O4.C30H49N5O4.C14H23N3O3.4CH4/c1-7-12-29(31(38-6)34(44)39-23-17-18-23)40-33(43)30-19-22(2)20-42(30)35(45)32(37(3,4)5)41-36(46)47-21-28-26-15-10-8-13-24(26)25-14-9-11-16-27(25)28;1-4-9-26(28(32-3)30(37)33-20-14-15-20)34-29(36)27-16-19(2)17-35(27)31(38)39-18-25-23-12-7-5-10-21(23)22-11-6-8-13-24(22)25;1-7-11-22(25(31-6)28(38)32-21-14-15-21)33-27(37)23-16-19(2)18-35(23)29(39)26(30(3,4)5)34-24(36)17-20-12-9-8-10-13-20;1-4-6-11(17-14(19)20-9-5-2)12(15-3)13(18)16-10-7-8-10;;;;/h8-11,13-16,23,28-30,32H,2,7,12,17-21H2,1,3-6H3,(H,39,44)(H,40,43)(H,41,46);5-8,10-13,20,25-27H,2,4,9,14-18H2,1,3H3,(H,33,37)(H,34,36);20-23,26H,2,7-18H2,1,3-6H3,(H,32,38)(H,33,37)(H,34,36);5,10-11H,2,4,6-9H2,1,3H3,(H,16,18)(H,17,19);4*1H4/b38-31-;32-28-;31-25-;15-12+;;;;/t29-,30-,32+;26-,27-;22-,23-,26+;11-;;;;/m0000..../s1
InChIKeyIYLUALIRHYBAHG-NNWYPKIFSA-N
MW2059.75 g/mol
LogP16.17
Rot. Bonds39

About (2S)-1-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]-4-methylidenepyrrolidine-2-carboxamide;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;prop-2-enyl N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamate

(2S)-1-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]-4-methylidenepyrrolidine-2-carboxamide;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;prop-2-enyl N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamate (PubChem CID 158842888) has the molecular formula C116H171N17O16 and a molecular weight of 2059.75 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]-4-methylidenepyrrolidine-2-carboxamide;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;prop-2-enyl N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]-4-methylidenepyrrolidine-2-carboxamide;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;prop-2-enyl N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamate
PubChem CID158842888
Molecular FormulaC116H171N17O16
Molecular Weight2059.75 g/mol
Exact Mass2058.31
IUPAC Name(2S)-1-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]-4-methylidenepyrrolidine-2-carboxamide;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;prop-2-enyl N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamate
SMILESC.C.C.C.C=C1C[C@@H](C(=O)N[C@@H](CCC)/C(=N/C)C(=O)NC2CC2)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1.C=C1C[C@@H](C(=O)N[C@@H](CCC)/C(=N/C)C(=O)NC2CC2)N(C(=O)[C@@H](NC(=O)CC2CCCCC2)C(C)(C)C)C1.C=C1C[C@@H](C(=O)N[C@@H](CCC)/C(=N/C)C(=O)NC2CC2)N(C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)(C)C)C1.C=CCOC(=O)N[C@@H](CCC)/C(=N\C)C(=O)NC1CC1
InChIInChI=1S/C37H47N5O5.C31H36N4O4.C30H49N5O4.C14H23N3O3.4CH4/c1-7-12-29(31(38-6)34(44)39-23-17-18-23)40-33(43)30-19-22(2)20-42(30)35(45)32(37(3,4)5)41-36(46)47-21-28-26-15-10-8-13-24(26)25-14-9-11-16-27(25)28;1-4-9-26(28(32-3)30(37)33-20-14-15-20)34-29(36)27-16-19(2)17-35(27)31(38)39-18-25-23-12-7-5-10-21(23)22-11-6-8-13-24(22)25;1-7-11-22(25(31-6)28(38)32-21-14-15-21)33-27(37)23-16-19(2)18-35(23)29(39)26(30(3,4)5)34-24(36)17-20-12-9-8-10-13-20;1-4-6-11(17-14(19)20-9-5-2)12(15-3)13(18)16-10-7-8-10;;;;/h8-11,13-16,23,28-30,32H,2,7,12,17-21H2,1,3-6H3,(H,39,44)(H,40,43)(H,41,46);5-8,10-13,20,25-27H,2,4,9,14-18H2,1,3H3,(H,33,37)(H,34,36);20-23,26H,2,7-18H2,1,3-6H3,(H,32,38)(H,33,37)(H,34,36);5,10-11H,2,4,6-9H2,1,3H3,(H,16,18)(H,17,19);4*1H4/b38-31-;32-28-;31-25-;15-12+;;;;/t29-,30-,32+;26-,27-;22-,23-,26+;11-;;;;/m0000..../s1
InChIKeyIYLUALIRHYBAHG-NNWYPKIFSA-N
XLogP16.17
TPSA429.06 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds39
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002059.75
LogP ≤ 516.17
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-1-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]-4-methylidenepyrrolidine-2-carboxamide;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;prop-2-enyl N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamate with MolForge

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Related Compounds

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide
CID 70333718
(NE)-N-benzylidenehydroxylamine;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate
CID 172942405
(2R)-2-[[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]amino]-3,3-dimethylbutanoic acid
CID 178202412
(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
CID 123750501
9H-fluoren-9-ylmethyl 2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 21016604
(5S,8S)-3-(3-chlorophenyl)-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 58331886
prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 138502561
(5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
CID 123192703
molecular hydrogen;[(3S)-oxolan-3-yl] N-[1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 145466501
(5S,8S)-3-(5-chloro-4-methoxy-2-methylphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
CID 123818184
acetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131675536
cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178196079

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]-4-methylidenepyrrolidine-2-carboxamide;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;prop-2-enyl N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamate?
The IUPAC name of (2S)-1-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]-4-methylidenepyrrolidine-2-carboxamide;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;prop-2-enyl N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamate (CID 158842888) is (2S)-1-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]-4-methylidenepyrrolidine-2-carboxamide;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;prop-2-enyl N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamate.
What is the SMILES notation for (2S)-1-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]-4-methylidenepyrrolidine-2-carboxamide;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;prop-2-enyl N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamate?
The canonical SMILES for (2S)-1-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]-4-methylidenepyrrolidine-2-carboxamide;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;prop-2-enyl N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamate is C.C.C.C.C=C1C[C@@H](C(=O)N[C@@H](CCC)/C(=N/C)C(=O)NC2CC2)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1.C=C1C[C@@H](C(=O)N[C@@H](CCC)/C(=N/C)C(=O)NC2CC2)N(C(=O)[C@@H](NC(=O)CC2CCCCC2)C(C)(C)C)C1.C=C1C[C@@H](C(=O)N[C@@H](CCC)/C(=N/C)C(=O)NC2CC2)N(C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)(C)C)C1.C=CCOC(=O)N[C@@H](CCC)/C(=N\C)C(=O)NC1CC1.
What is the InChIKey of (2S)-1-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]-4-methylidenepyrrolidine-2-carboxamide;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;prop-2-enyl N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamate?
The InChIKey is IYLUALIRHYBAHG-NNWYPKIFSA-N. The full InChI is InChI=1S/C37H47N5O5.C31H36N4O4.C30H49N5O4.C14H23N3O3.4CH4/c1-7-12-29(31(38-6)34(44)39-23-17-18-23)40-33(43)30-19-22(2)20-42(30)35(45)32(37(3,4)5)41-36(46)47-21-28-26-15-10-8-13-24(26)25-14-9-11-16-27(25)28;1-4-9-26(28(32-3)30(37)33-20-14-15-20)34-29(36)27-16-19(2)17-35(27)31(38)39-18-25-23-12-7-5-10-21(23)22-11-6-8-13-24(22)25;1-7-11-22(25(31-6)28(38)32-21-14-15-21)33-27(37)23-16-19(2)18-35(23)29(39)26(30(3,4)5)34-24(36)17-20-12-9-8-10-13-20;1-4-6-11(17-14(19)20-9-5-2)12(15-3)13(18)16-10-7-8-10;;;;/h8-11,13-16,23,28-30,32H,2,7,12,17-21H2,1,3-6H3,(H,39,44)(H,40,43)(H,41,46);5-8,10-13,20,25-27H,2,4,9,14-18H2,1,3H3,(H,33,37)(H,34,36);20-23,26H,2,7-18H2,1,3-6H3,(H,32,38)(H,33,37)(H,34,36);5,10-11H,2,4,6-9H2,1,3H3,(H,16,18)(H,17,19);4*1H4/b38-31-;32-28-;31-25-;15-12+;;;;/t29-,30-,32+;26-,27-;22-,23-,26+;11-;;;;/m0000..../s1.
What are the key properties of (2S)-1-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]-4-methylidenepyrrolidine-2-carboxamide;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;prop-2-enyl N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamate?
(2S)-1-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]-4-methylidenepyrrolidine-2-carboxamide;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;prop-2-enyl N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamate has a molecular weight of 2059.75 g/mol, XLogP of 16.17, 39 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]-4-methylidenepyrrolidine-2-carboxamide;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;prop-2-enyl N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamate is sourced from PubChem (CID 158842888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).