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

C53H67N11O8S — CID 175878329

IUPAC6-[[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
SMILESCNC(=O)c1cnc(Nc2ccc(C(=O)NCCCCCCCCC(=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/C53H67N11O8S/c1-32-45(73-31-60-32)34-20-18-33(19-21-34)26-53(51(54)71)27-36(65)30-64(53)50(70)46(52(2,3)4)63-43(66)17-12-10-8-9-11-13-24-57-47(67)35-22-23-41(58-28-35)62-42-25-40(38(29-59-42)49(69)56-6)61-39-16-14-15-37(44(39)72-7)48(68)55-5/h14-16,18-23,25,28-29,31,36,46,65H,8-13,17,24,26-27,30H2,1-7H3,(H2,54,71)(H,55,68)(H,56,69)(H,57,67)(H,63,66)(H2,58,59,61,62)/t36-,46-,53+/m1/s1
InChIKeyDVPQRDSUSLYXKX-OCJRUYJWSA-N
MW1018.25 g/mol
LogP6.17
Rot. Bonds23

About 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

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 (PubChem CID 175878329) has the molecular formula C53H67N11O8S and a molecular weight of 1018.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID175878329
Molecular FormulaC53H67N11O8S
Molecular Weight1018.25 g/mol
Exact Mass1017.49
IUPAC Name6-[[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
SMILESCNC(=O)c1cnc(Nc2ccc(C(=O)NCCCCCCCCC(=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/C53H67N11O8S/c1-32-45(73-31-60-32)34-20-18-33(19-21-34)26-53(51(54)71)27-36(65)30-64(53)50(70)46(52(2,3)4)63-43(66)17-12-10-8-9-11-13-24-57-47(67)35-22-23-41(58-28-35)62-42-25-40(38(29-59-42)49(69)56-6)61-39-16-14-15-37(44(39)72-7)48(68)55-5/h14-16,18-23,25,28-29,31,36,46,65H,8-13,17,24,26-27,30H2,1-7H3,(H2,54,71)(H,55,68)(H,56,69)(H,57,67)(H,63,66)(H2,58,59,61,62)/t36-,46-,53+/m1/s1
InChIKeyDVPQRDSUSLYXKX-OCJRUYJWSA-N
XLogP6.17
TPSA271.99 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001018.25
LogP ≤ 56.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1cnc(Nc2ccc(C(=O)NCCCCCCCCC(=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-[[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?
The InChIKey is DVPQRDSUSLYXKX-OCJRUYJWSA-N. The full InChI is InChI=1S/C53H67N11O8S/c1-32-45(73-31-60-32)34-20-18-33(19-21-34)26-53(51(54)71)27-36(65)30-64(53)50(70)46(52(2,3)4)63-43(66)17-12-10-8-9-11-13-24-57-47(67)35-22-23-41(58-28-35)62-42-25-40(38(29-59-42)49(69)56-6)61-39-16-14-15-37(44(39)72-7)48(68)55-5/h14-16,18-23,25,28-29,31,36,46,65H,8-13,17,24,26-27,30H2,1-7H3,(H2,54,71)(H,55,68)(H,56,69)(H,57,67)(H,63,66)(H2,58,59,61,62)/t36-,46-,53+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1018.25 g/mol, XLogP of 6.17, 23 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175878329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).