N-carbamothioylacetamide;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;propan-2-ol

C85H111BrN12O20S2 — CID 159691478

IUPACN-carbamothioylacetamide;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;propan-2-ol
SMILESCC(=O)NC(N)=S.CC(C)O.COC(=O)[C@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(-c4csc(NC(C)=O)n4)nc4c(C)c(OC)ccc34)C[C@H]1C(=O)N2.COC(=O)[C@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(C(=O)CBr)nc4c(C)c(OC)ccc34)C[C@H]1C(=O)N2
InChIInChI=1S/C41H50N6O9S.C38H47BrN4O9.C3H6N2OS.C3H8O/c1-23-33(53-3)17-16-28-34(19-30(43-35(23)28)31-22-57-39(44-31)42-24(2)48)55-27-18-32-36(49)46-41(38(51)54-4)20-25(41)12-8-6-5-7-9-15-29(37(50)47(32)21-27)45-40(52)56-26-13-10-11-14-26;1-22-31(49-2)16-15-26-32(18-28(30(44)20-39)40-33(22)26)51-25-17-29-34(45)42-38(36(47)50-3)19-23(38)11-7-5-4-6-8-14-27(35(46)43(29)21-25)41-37(48)52-24-12-9-10-13-24;1-2(6)5-3(4)7;1-3(2)4/h8,12,16-17,19,22,25-27,29,32H,5-7,9-11,13-15,18,20-21H2,1-4H3,(H,45,52)(H,46,49)(H,42,44,48);7,11,15-16,18,23-25,27,29H,4-6,8-10,12-14,17,19-21H2,1-3H3,(H,41,48)(H,42,45);1H3,(H3,4,5,6,7);3-4H,1-2H3/b12-8-;11-7-;;/t25?,27-,29+,32+,41-;23?,25-,27+,29+,38-;;/m11../s1
InChIKeyMWLVXYNKKXAIFY-LPSYBFKUSA-N
MW1764.92 g/mol
LogP10.42
Rot. Bonds16

About N-carbamothioylacetamide;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;propan-2-ol

N-carbamothioylacetamide;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;propan-2-ol (PubChem CID 159691478) has the molecular formula C85H111BrN12O20S2 and a molecular weight of 1764.92 g/mol. Its IUPAC name is N-carbamothioylacetamide;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;propan-2-ol.

Molecular Properties

Compound NameN-carbamothioylacetamide;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;propan-2-ol
PubChem CID159691478
Molecular FormulaC85H111BrN12O20S2
Molecular Weight1764.92 g/mol
Exact Mass1762.67
IUPAC NameN-carbamothioylacetamide;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;propan-2-ol
SMILESCC(=O)NC(N)=S.CC(C)O.COC(=O)[C@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(-c4csc(NC(C)=O)n4)nc4c(C)c(OC)ccc34)C[C@H]1C(=O)N2.COC(=O)[C@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(C(=O)CBr)nc4c(C)c(OC)ccc34)C[C@H]1C(=O)N2
InChIInChI=1S/C41H50N6O9S.C38H47BrN4O9.C3H6N2OS.C3H8O/c1-23-33(53-3)17-16-28-34(19-30(43-35(23)28)31-22-57-39(44-31)42-24(2)48)55-27-18-32-36(49)46-41(38(51)54-4)20-25(41)12-8-6-5-7-9-15-29(37(50)47(32)21-27)45-40(52)56-26-13-10-11-14-26;1-22-31(49-2)16-15-26-32(18-28(30(44)20-39)40-33(22)26)51-25-17-29-34(45)42-38(36(47)50-3)19-23(38)11-7-5-4-6-8-14-27(35(46)43(29)21-25)41-37(48)52-24-12-9-10-13-24;1-2(6)5-3(4)7;1-3(2)4/h8,12,16-17,19,22,25-27,29,32H,5-7,9-11,13-15,18,20-21H2,1-4H3,(H,45,52)(H,46,49)(H,42,44,48);7,11,15-16,18,23-25,27,29H,4-6,8-10,12-14,17,19-21H2,1-3H3,(H,41,48)(H,42,45);1H3,(H3,4,5,6,7);3-4H,1-2H3/b12-8-;11-7-;;/t25?,27-,29+,32+,41-;23?,25-,27+,29+,38-;;/m11../s1
InChIKeyMWLVXYNKKXAIFY-LPSYBFKUSA-N
XLogP10.42
TPSA425.19 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001764.92
LogP ≤ 510.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze N-carbamothioylacetamide;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;propan-2-ol with MolForge

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Related Compounds

methyl (1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 59126970
(1S,4R,7Z,14R,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclobutyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 15974265
(1S,4R,6R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11388600
ethyl (1S,4R,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 91610505
ethyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 59990373
ethyl (1S,4R,6S,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 131737632
(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;methyl (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 158412276
(4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11320300
methyl (1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 11320317
cyclopentyl N-[(1S,4R,6S,14S,18R)-4-acetyl-18-[7-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90860651
[(1S,4S,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
CID 91499730
(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-methyl-2-[2-(3-methylbutanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11331815

Frequently Asked Questions

What is the IUPAC name of N-carbamothioylacetamide;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;propan-2-ol?
The IUPAC name of N-carbamothioylacetamide;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;propan-2-ol (CID 159691478) is N-carbamothioylacetamide;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;propan-2-ol.
What is the SMILES notation for N-carbamothioylacetamide;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;propan-2-ol?
The canonical SMILES for N-carbamothioylacetamide;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;propan-2-ol is CC(=O)NC(N)=S.CC(C)O.COC(=O)[C@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(-c4csc(NC(C)=O)n4)nc4c(C)c(OC)ccc34)C[C@H]1C(=O)N2.COC(=O)[C@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(C(=O)CBr)nc4c(C)c(OC)ccc34)C[C@H]1C(=O)N2.
What is the InChIKey of N-carbamothioylacetamide;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;propan-2-ol?
The InChIKey is MWLVXYNKKXAIFY-LPSYBFKUSA-N. The full InChI is InChI=1S/C41H50N6O9S.C38H47BrN4O9.C3H6N2OS.C3H8O/c1-23-33(53-3)17-16-28-34(19-30(43-35(23)28)31-22-57-39(44-31)42-24(2)48)55-27-18-32-36(49)46-41(38(51)54-4)20-25(41)12-8-6-5-7-9-15-29(37(50)47(32)21-27)45-40(52)56-26-13-10-11-14-26;1-22-31(49-2)16-15-26-32(18-28(30(44)20-39)40-33(22)26)51-25-17-29-34(45)42-38(36(47)50-3)19-23(38)11-7-5-4-6-8-14-27(35(46)43(29)21-25)41-37(48)52-24-12-9-10-13-24;1-2(6)5-3(4)7;1-3(2)4/h8,12,16-17,19,22,25-27,29,32H,5-7,9-11,13-15,18,20-21H2,1-4H3,(H,45,52)(H,46,49)(H,42,44,48);7,11,15-16,18,23-25,27,29H,4-6,8-10,12-14,17,19-21H2,1-3H3,(H,41,48)(H,42,45);1H3,(H3,4,5,6,7);3-4H,1-2H3/b12-8-;11-7-;;/t25?,27-,29+,32+,41-;23?,25-,27+,29+,38-;;/m11../s1.
What are the key properties of N-carbamothioylacetamide;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;propan-2-ol?
N-carbamothioylacetamide;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;propan-2-ol has a molecular weight of 1764.92 g/mol, XLogP of 10.42, 16 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamothioylacetamide;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;propan-2-ol is sourced from PubChem (CID 159691478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).