methyl N-[(3S,6S,9aR)-5-oxo-3-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate

C35H39N5O3 — CID 58566097

IUPACmethyl N-[(3S,6S,9aR)-5-oxo-3-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]2CC[C@@H](C3=NC=C(c4ccc(-c5ccc(C6=CN=C([C@@H]7CCCN7)C6)cc5)cc4)C3)N2C1=O
InChIInChI=1S/C35H39N5O3/c1-43-35(42)39-30-5-2-4-28-15-16-33(40(28)34(30)41)32-19-27(21-38-32)25-13-9-23(10-14-25)22-7-11-24(12-8-22)26-18-31(37-20-26)29-6-3-17-36-29/h7-14,20-21,28-30,33,36H,2-6,15-19H2,1H3,(H,39,42)/t28-,29+,30+,33+/m1/s1
InChIKeyCXNRPLDVBZLZMQ-XHKFQDSHSA-N
MW577.73 g/mol
LogP5.74
Rot. Bonds6

About methyl N-[(3S,6S,9aR)-5-oxo-3-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate

methyl N-[(3S,6S,9aR)-5-oxo-3-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate (PubChem CID 58566097) has the molecular formula C35H39N5O3 and a molecular weight of 577.73 g/mol. Its IUPAC name is methyl N-[(3S,6S,9aR)-5-oxo-3-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S,6S,9aR)-5-oxo-3-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate
PubChem CID58566097
Molecular FormulaC35H39N5O3
Molecular Weight577.73 g/mol
Exact Mass577.31
IUPAC Namemethyl N-[(3S,6S,9aR)-5-oxo-3-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]2CC[C@@H](C3=NC=C(c4ccc(-c5ccc(C6=CN=C([C@@H]7CCCN7)C6)cc5)cc4)C3)N2C1=O
InChIInChI=1S/C35H39N5O3/c1-43-35(42)39-30-5-2-4-28-15-16-33(40(28)34(30)41)32-19-27(21-38-32)25-13-9-23(10-14-25)22-7-11-24(12-8-22)26-18-31(37-20-26)29-6-3-17-36-29/h7-14,20-21,28-30,33,36H,2-6,15-19H2,1H3,(H,39,42)/t28-,29+,30+,33+/m1/s1
InChIKeyCXNRPLDVBZLZMQ-XHKFQDSHSA-N
XLogP5.74
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[(3S,6S,9aR)-5-oxo-3-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octan-7-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58313113
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-(1-acetyl-8-oxa-1-azaspiro[4.5]decan-2-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58313122
methyl N-[1-[(2S,4E)-2-[4-[4-[4-[2-[(2S)-1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-ethylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58432471
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58432506
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-ethyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58432508
methyl N-[1-[(2S)-2-[4-[4-[4-[2-[(2S,4E)-4-ethylidene-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58432516
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58475073
methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate
CID 58566022
tert-butyl (2R)-2-[4-[4-[4-[2-[(3S,6S,9aR)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate
CID 58566026
methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate
CID 58566174
tert-butyl (2S)-2-[4-[4-[4-[2-[(3S,6S,9aR)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58566199
tert-butyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate
CID 59610751

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S,6S,9aR)-5-oxo-3-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate?
The IUPAC name of methyl N-[(3S,6S,9aR)-5-oxo-3-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate (CID 58566097) is methyl N-[(3S,6S,9aR)-5-oxo-3-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate.
What is the SMILES notation for methyl N-[(3S,6S,9aR)-5-oxo-3-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate?
The canonical SMILES for methyl N-[(3S,6S,9aR)-5-oxo-3-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate is COC(=O)N[C@H]1CCC[C@@H]2CC[C@@H](C3=NC=C(c4ccc(-c5ccc(C6=CN=C([C@@H]7CCCN7)C6)cc5)cc4)C3)N2C1=O.
What is the InChIKey of methyl N-[(3S,6S,9aR)-5-oxo-3-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate?
The InChIKey is CXNRPLDVBZLZMQ-XHKFQDSHSA-N. The full InChI is InChI=1S/C35H39N5O3/c1-43-35(42)39-30-5-2-4-28-15-16-33(40(28)34(30)41)32-19-27(21-38-32)25-13-9-23(10-14-25)22-7-11-24(12-8-22)26-18-31(37-20-26)29-6-3-17-36-29/h7-14,20-21,28-30,33,36H,2-6,15-19H2,1H3,(H,39,42)/t28-,29+,30+,33+/m1/s1.
What are the key properties of methyl N-[(3S,6S,9aR)-5-oxo-3-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate?
methyl N-[(3S,6S,9aR)-5-oxo-3-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate has a molecular weight of 577.73 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S,6S,9aR)-5-oxo-3-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate is sourced from PubChem (CID 58566097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).