6-[[5-[[12-[[(2S)-1-[(2S,4R)-2-carbamoyl-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide

C56H73N11O8S — CID 175878327

IUPAC6-[[5-[[12-[[(2S)-1-[(2S,4R)-2-carbamoyl-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2ccc(C(=O)NCCCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@@]3(Cc3ccc(-c4scnc4C)cc3)C(N)=O)C(C)(C)C)cn2)cc1Nc1cccc(C(=O)NC)c1OC
InChIInChI=1S/C56H73N11O8S/c1-35-48(76-34-63-35)37-23-21-36(22-24-37)29-56(54(57)74)30-39(68)33-67(56)53(73)49(55(2,3)4)66-46(69)20-15-13-11-9-8-10-12-14-16-27-60-50(70)38-25-26-44(61-31-38)65-45-28-43(41(32-62-45)52(72)59-6)64-42-19-17-18-40(47(42)75-7)51(71)58-5/h17-19,21-26,28,31-32,34,39,49,68H,8-16,20,27,29-30,33H2,1-7H3,(H2,57,74)(H,58,71)(H,59,72)(H,60,70)(H,66,69)(H2,61,62,64,65)/t39-,49-,56+/m1/s1
InChIKeyNFLREHKIZQQLLD-NXLUAPTASA-N
MW1060.34 g/mol
LogP7.35
Rot. Bonds26

About 6-[[5-[[12-[[(2S)-1-[(2S,4R)-2-carbamoyl-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide

6-[[5-[[12-[[(2S)-1-[(2S,4R)-2-carbamoyl-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide (PubChem CID 175878327) has the molecular formula C56H73N11O8S and a molecular weight of 1060.34 g/mol. Its IUPAC name is 6-[[5-[[12-[[(2S)-1-[(2S,4R)-2-carbamoyl-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[5-[[12-[[(2S)-1-[(2S,4R)-2-carbamoyl-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide
PubChem CID175878327
Molecular FormulaC56H73N11O8S
Molecular Weight1060.34 g/mol
Exact Mass1059.54
IUPAC Name6-[[5-[[12-[[(2S)-1-[(2S,4R)-2-carbamoyl-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2ccc(C(=O)NCCCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@@]3(Cc3ccc(-c4scnc4C)cc3)C(N)=O)C(C)(C)C)cn2)cc1Nc1cccc(C(=O)NC)c1OC
InChIInChI=1S/C56H73N11O8S/c1-35-48(76-34-63-35)37-23-21-36(22-24-37)29-56(54(57)74)30-39(68)33-67(56)53(73)49(55(2,3)4)66-46(69)20-15-13-11-9-8-10-12-14-16-27-60-50(70)38-25-26-44(61-31-38)65-45-28-43(41(32-62-45)52(72)59-6)64-42-19-17-18-40(47(42)75-7)51(71)58-5/h17-19,21-26,28,31-32,34,39,49,68H,8-16,20,27,29-30,33H2,1-7H3,(H2,57,74)(H,58,71)(H,59,72)(H,60,70)(H,66,69)(H2,61,62,64,65)/t39-,49-,56+/m1/s1
InChIKeyNFLREHKIZQQLLD-NXLUAPTASA-N
XLogP7.35
TPSA271.99 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001060.34
LogP ≤ 57.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-[[5-[[12-[[(2S)-1-[(2S,4R)-2-carbamoyl-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide with MolForge

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Related Compounds

6-[[5-[[9-[[(2S)-1-[(2S,4R)-2-carbamoyl-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide
CID 175878329
6-[[5-[[9-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxamide
CID 170928180
6-[[5-[[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 169087157
6-[[5-[4-[8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]piperazin-1-yl]-2-pyridinyl]amino]-4-(2-methoxyanilino)-N-methylpyridine-3-carboxamide
CID 169087158
N'-[(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]-N-[2-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-2-oxoethyl]nonanediamide
CID 169087145
N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-2-oxoethyl]nonanediamide
CID 169087166
6-[[2-[8-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]octanoylamino]acetyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 170928286
6-[[2-[[2-[2-[2-[[(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]-2-oxoethoxy]ethoxy]acetyl]amino]acetyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 170928179
[7-[[(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]-7-oxoheptyl]carbamic acid
CID 138694539
6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]-N-[4-[[(2S)-1-[(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]pyridine-3-carboxamide
CID 168945949
methyl 10-[[(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]-10-oxodecanoate
CID 163373995
(2S,4R)-1-[(2S)-2-[[2-[2-[(4-aminobenzoyl)amino]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166868786

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[[12-[[(2S)-1-[(2S,4R)-2-carbamoyl-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-[[5-[[12-[[(2S)-1-[(2S,4R)-2-carbamoyl-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide (CID 175878327) is 6-[[5-[[12-[[(2S)-1-[(2S,4R)-2-carbamoyl-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-[[5-[[12-[[(2S)-1-[(2S,4R)-2-carbamoyl-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-[[5-[[12-[[(2S)-1-[(2S,4R)-2-carbamoyl-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(Nc2ccc(C(=O)NCCCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@@]3(Cc3ccc(-c4scnc4C)cc3)C(N)=O)C(C)(C)C)cn2)cc1Nc1cccc(C(=O)NC)c1OC.
What is the InChIKey of 6-[[5-[[12-[[(2S)-1-[(2S,4R)-2-carbamoyl-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide?
The InChIKey is NFLREHKIZQQLLD-NXLUAPTASA-N. The full InChI is InChI=1S/C56H73N11O8S/c1-35-48(76-34-63-35)37-23-21-36(22-24-37)29-56(54(57)74)30-39(68)33-67(56)53(73)49(55(2,3)4)66-46(69)20-15-13-11-9-8-10-12-14-16-27-60-50(70)38-25-26-44(61-31-38)65-45-28-43(41(32-62-45)52(72)59-6)64-42-19-17-18-40(47(42)75-7)51(71)58-5/h17-19,21-26,28,31-32,34,39,49,68H,8-16,20,27,29-30,33H2,1-7H3,(H2,57,74)(H,58,71)(H,59,72)(H,60,70)(H,66,69)(H2,61,62,64,65)/t39-,49-,56+/m1/s1.
What are the key properties of 6-[[5-[[12-[[(2S)-1-[(2S,4R)-2-carbamoyl-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide?
6-[[5-[[12-[[(2S)-1-[(2S,4R)-2-carbamoyl-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide has a molecular weight of 1060.34 g/mol, XLogP of 7.35, 26 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[[12-[[(2S)-1-[(2S,4R)-2-carbamoyl-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecyl]carbamoyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(methylcarbamoyl)anilino]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 175878327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).