N-[5-[4-methoxy-2-[3-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclobutyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide

C50H53N9O8S4 — CID 134518008

IUPACN-[5-[4-methoxy-2-[3-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclobutyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccncc4)s3)c(C3CC(C(=O)Nc4ncc(Sc5cc(C(=O)N6CCCN(C(=O)C=C)[C@H](C)C6)c(OC)cc5C)s4)C3)cc2OC)CC1
InChIInChI=1S/C50H53N9O8S4/c1-7-41(60)56-16-18-57(19-17-56)47(64)36-25-40(69-44-27-53-49(71-44)54-45(62)31-10-12-51-13-11-31)34(23-38(36)67-6)32-21-33(22-32)46(63)55-50-52-26-43(70-50)68-39-24-35(37(66-5)20-29(39)3)48(65)58-14-9-15-59(30(4)28-58)42(61)8-2/h7-8,10-13,20,23-27,30,32-33H,1-2,9,14-19,21-22,28H2,3-6H3,(H,52,55,63)(H,53,54,62)/t30-,32?,33?/m1/s1
InChIKeyHAUTWSMUYUUFCL-WUKUHOFLSA-N
MW1036.30 g/mol
LogP7.73
Rot. Bonds15

About N-[5-[4-methoxy-2-[3-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclobutyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide

N-[5-[4-methoxy-2-[3-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclobutyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide (PubChem CID 134518008) has the molecular formula C50H53N9O8S4 and a molecular weight of 1036.30 g/mol. Its IUPAC name is N-[5-[4-methoxy-2-[3-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclobutyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[4-methoxy-2-[3-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclobutyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide
PubChem CID134518008
Molecular FormulaC50H53N9O8S4
Molecular Weight1036.30 g/mol
Exact Mass1035.29
IUPAC NameN-[5-[4-methoxy-2-[3-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclobutyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccncc4)s3)c(C3CC(C(=O)Nc4ncc(Sc5cc(C(=O)N6CCCN(C(=O)C=C)[C@H](C)C6)c(OC)cc5C)s4)C3)cc2OC)CC1
InChIInChI=1S/C50H53N9O8S4/c1-7-41(60)56-16-18-57(19-17-56)47(64)36-25-40(69-44-27-53-49(71-44)54-45(62)31-10-12-51-13-11-31)34(23-38(36)67-6)32-21-33(22-32)46(63)55-50-52-26-43(70-50)68-39-24-35(37(66-5)20-29(39)3)48(65)58-14-9-15-59(30(4)28-58)42(61)8-2/h7-8,10-13,20,23-27,30,32-33H,1-2,9,14-19,21-22,28H2,3-6H3,(H,52,55,63)(H,53,54,62)/t30-,32?,33?/m1/s1
InChIKeyHAUTWSMUYUUFCL-WUKUHOFLSA-N
XLogP7.73
TPSA196.57 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.30
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[4-methoxy-2-[3-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclobutyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-methoxy-2-[3-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclobutyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[5-[4-methoxy-2-[3-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclobutyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide (CID 134518008) is N-[5-[4-methoxy-2-[3-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclobutyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[5-[4-methoxy-2-[3-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclobutyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[5-[4-methoxy-2-[3-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclobutyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide is C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccncc4)s3)c(C3CC(C(=O)Nc4ncc(Sc5cc(C(=O)N6CCCN(C(=O)C=C)[C@H](C)C6)c(OC)cc5C)s4)C3)cc2OC)CC1.
What is the InChIKey of N-[5-[4-methoxy-2-[3-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclobutyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The InChIKey is HAUTWSMUYUUFCL-WUKUHOFLSA-N. The full InChI is InChI=1S/C50H53N9O8S4/c1-7-41(60)56-16-18-57(19-17-56)47(64)36-25-40(69-44-27-53-49(71-44)54-45(62)31-10-12-51-13-11-31)34(23-38(36)67-6)32-21-33(22-32)46(63)55-50-52-26-43(70-50)68-39-24-35(37(66-5)20-29(39)3)48(65)58-14-9-15-59(30(4)28-58)42(61)8-2/h7-8,10-13,20,23-27,30,32-33H,1-2,9,14-19,21-22,28H2,3-6H3,(H,52,55,63)(H,53,54,62)/t30-,32?,33?/m1/s1.
What are the key properties of N-[5-[4-methoxy-2-[3-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclobutyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide?
N-[5-[4-methoxy-2-[3-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclobutyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide has a molecular weight of 1036.30 g/mol, XLogP of 7.73, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-methoxy-2-[3-[[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]cyclobutyl]-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 134518008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).