6-[[5-[[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide

C48H57N11O8S — CID 171350787

IUPAC6-[[5-[[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2ccc(C(=O)NCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cn2)cc1Nc1cccc(C(=O)NC)c1OC
InChIInChI=1S/C48H57N11O8S/c1-27-41(68-26-55-27)29-15-13-28(14-16-29)22-54-46(65)36-20-31(60)25-59(36)47(66)42(48(2,3)4)58-39(61)12-9-19-51-43(62)30-17-18-37(52-23-30)57-38-21-35(33(24-53-38)45(64)50-6)56-34-11-8-10-32(40(34)67-7)44(63)49-5/h8,10-11,13-18,21,23-24,26,31,36,42,60H,9,12,19-20,22,25H2,1-7H3,(H,49,63)(H,50,64)(H,51,62)(H,54,65)(H,58,61)(H2,52,53,56,57)/t31-,36+,42-/m1/s1
InChIKeySOIUHRAUFHIFFF-VLKVFRPQSA-N
MW948.12 g/mol
LogP4.44
Rot. Bonds18

About 6-[[5-[[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide

6-[[5-[[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide (PubChem CID 171350787) has the molecular formula C48H57N11O8S and a molecular weight of 948.12 g/mol. Its IUPAC name is 6-[[5-[[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[5-[[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide
PubChem CID171350787
Molecular FormulaC48H57N11O8S
Molecular Weight948.12 g/mol
Exact Mass947.41
IUPAC Name6-[[5-[[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2ccc(C(=O)NCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cn2)cc1Nc1cccc(C(=O)NC)c1OC
InChIInChI=1S/C48H57N11O8S/c1-27-41(68-26-55-27)29-15-13-28(14-16-29)22-54-46(65)36-20-31(60)25-59(36)47(66)42(48(2,3)4)58-39(61)12-9-19-51-43(62)30-17-18-37(52-23-30)57-38-21-35(33(24-53-38)45(64)50-6)56-34-11-8-10-32(40(34)67-7)44(63)49-5/h8,10-11,13-18,21,23-24,26,31,36,42,60H,9,12,19-20,22,25H2,1-7H3,(H,49,63)(H,50,64)(H,51,62)(H,54,65)(H,58,61)(H2,52,53,56,57)/t31-,36+,42-/m1/s1
InChIKeySOIUHRAUFHIFFF-VLKVFRPQSA-N
XLogP4.44
TPSA258.00 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.12
LogP ≤ 54.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-[[5-[[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-[[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-[[5-[[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide (CID 171350787) is 6-[[5-[[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-[[5-[[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-[[5-[[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(Nc2ccc(C(=O)NCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cn2)cc1Nc1cccc(C(=O)NC)c1OC.
What is the InChIKey of 6-[[5-[[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide?
The InChIKey is SOIUHRAUFHIFFF-VLKVFRPQSA-N. The full InChI is InChI=1S/C48H57N11O8S/c1-27-41(68-26-55-27)29-15-13-28(14-16-29)22-54-46(65)36-20-31(60)25-59(36)47(66)42(48(2,3)4)58-39(61)12-9-19-51-43(62)30-17-18-37(52-23-30)57-38-21-35(33(24-53-38)45(64)50-6)56-34-11-8-10-32(40(34)67-7)44(63)49-5/h8,10-11,13-18,21,23-24,26,31,36,42,60H,9,12,19-20,22,25H2,1-7H3,(H,49,63)(H,50,64)(H,51,62)(H,54,65)(H,58,61)(H2,52,53,56,57)/t31-,36+,42-/m1/s1.
What are the key properties of 6-[[5-[[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide?
6-[[5-[[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide has a molecular weight of 948.12 g/mol, XLogP of 4.44, 18 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 171350787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).