(3S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one

C38H45N5O2 — CID 58100274

IUPAC(3S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one
SMILESCC(C)[C@H](C)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CC[C@@H]6CCCCC(=O)N65)[nH]4)cc3)cc2)C1
InChIInChI=1S/C38H45N5O2/c1-24(2)25(3)38(45)42-20-6-8-34(42)32-21-30(22-39-32)28-12-10-26(11-13-28)27-14-16-29(17-15-27)33-23-40-37(41-33)35-19-18-31-7-4-5-9-36(44)43(31)35/h10-17,22-25,31,34-35H,4-9,18-21H2,1-3H3,(H,40,41)/t25-,31-,34-,35-/m0/s1
InChIKeyLHHGFMDETRQMBT-DWVUUVJFSA-N
MW603.81 g/mol
LogP7.82
Rot. Bonds7

About (3S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one

(3S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one (PubChem CID 58100274) has the molecular formula C38H45N5O2 and a molecular weight of 603.81 g/mol. Its IUPAC name is (3S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one.

Molecular Properties

Compound Name(3S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one
PubChem CID58100274
Molecular FormulaC38H45N5O2
Molecular Weight603.81 g/mol
Exact Mass603.36
IUPAC Name(3S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one
SMILESCC(C)[C@H](C)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CC[C@@H]6CCCCC(=O)N65)[nH]4)cc3)cc2)C1
InChIInChI=1S/C38H45N5O2/c1-24(2)25(3)38(45)42-20-6-8-34(42)32-21-30(22-39-32)28-12-10-26(11-13-28)27-14-16-29(17-15-27)33-23-40-37(41-33)35-19-18-31-7-4-5-9-36(44)43(31)35/h10-17,22-25,31,34-35H,4-9,18-21H2,1-3H3,(H,40,41)/t25-,31-,34-,35-/m0/s1
InChIKeyLHHGFMDETRQMBT-DWVUUVJFSA-N
XLogP7.82
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.81
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one with MolForge

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Related Compounds

N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide
CID 58490547
(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;dihydrochloride
CID 160621317
N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 58490729
methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 157139792
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58490898
(2S)-2,3-dimethyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one;sulfane
CID 158239742
methyl N-[(2S)-1-[2-[4-[4-[4-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58490320
2-fluoroethyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluoroethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58490514
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
CID 161344252
methyl N-[(2S)-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58315877
methyl (3S,4R)-4-methoxy-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(1S,3R)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
CID 58490446
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxa-6-azaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 162099193

Frequently Asked Questions

What is the IUPAC name of (3S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one?
The IUPAC name of (3S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one (CID 58100274) is (3S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one.
What is the SMILES notation for (3S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one?
The canonical SMILES for (3S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one is CC(C)[C@H](C)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CC[C@@H]6CCCCC(=O)N65)[nH]4)cc3)cc2)C1.
What is the InChIKey of (3S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one?
The InChIKey is LHHGFMDETRQMBT-DWVUUVJFSA-N. The full InChI is InChI=1S/C38H45N5O2/c1-24(2)25(3)38(45)42-20-6-8-34(42)32-21-30(22-39-32)28-12-10-26(11-13-28)27-14-16-29(17-15-27)33-23-40-37(41-33)35-19-18-31-7-4-5-9-36(44)43(31)35/h10-17,22-25,31,34-35H,4-9,18-21H2,1-3H3,(H,40,41)/t25-,31-,34-,35-/m0/s1.
What are the key properties of (3S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one?
(3S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one has a molecular weight of 603.81 g/mol, XLogP of 7.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one is sourced from PubChem (CID 58100274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).