tert-butyl 2-[3-methyl-6-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidine-1-carboxylate

C39H52N4O5 — CID 123276497

IUPACtert-butyl 2-[3-methyl-6-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidine-1-carboxylate
SMILESCC1CCC(c2ccc(-c3ccc(CNC(=O)C4CCCN4C(=O)OC(C)(C)C)cc3)cc2)=CN=C1C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C39H52N4O5/c1-26-12-15-31(25-40-34(26)32-10-8-22-42(32)36(45)47-38(2,3)4)30-20-18-29(19-21-30)28-16-13-27(14-17-28)24-41-35(44)33-11-9-23-43(33)37(46)48-39(5,6)7/h13-14,16-21,25-26,32-33H,8-12,15,22-24H2,1-7H3,(H,41,44)
InChIKeyASKJRLOCAGNRJW-UHFFFAOYSA-N
MW656.87 g/mol
LogP7.98
Rot. Bonds6

About tert-butyl 2-[3-methyl-6-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[3-methyl-6-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 123276497) has the molecular formula C39H52N4O5 and a molecular weight of 656.87 g/mol. Its IUPAC name is tert-butyl 2-[3-methyl-6-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-methyl-6-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidine-1-carboxylate
PubChem CID123276497
Molecular FormulaC39H52N4O5
Molecular Weight656.87 g/mol
Exact Mass656.39
IUPAC Nametert-butyl 2-[3-methyl-6-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidine-1-carboxylate
SMILESCC1CCC(c2ccc(-c3ccc(CNC(=O)C4CCCN4C(=O)OC(C)(C)C)cc3)cc2)=CN=C1C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C39H52N4O5/c1-26-12-15-31(25-40-34(26)32-10-8-22-42(32)36(45)47-38(2,3)4)30-20-18-29(19-21-30)28-16-13-27(14-17-28)24-41-35(44)33-11-9-23-43(33)37(46)48-39(5,6)7/h13-14,16-21,25-26,32-33H,8-12,15,22-24H2,1-7H3,(H,41,44)
InChIKeyASKJRLOCAGNRJW-UHFFFAOYSA-N
XLogP7.98
TPSA100.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.87
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[3-methyl-6-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

(S)-tert-butyl 2-((S)-2-(((S)-1-phenylethyl)carbamoyl)pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 50944113
(2S,4R)-4-fluoro-1-[2-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138490
(2S,4R)-1-(7-acetyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140682
tert-butyl N-[2-oxo-2-[(2S)-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate
CID 165140249
(S)-tert-butyl 2-((S)-2-(((R)-1-phenylethyl)carbamoyl)pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 50944091
tert-butyl (2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate
CID 58490390
tert-butyl N-[(2S)-1-[[(1S)-1-[4-(2-fluorophenyl)-3H-pyrrol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]carbamate
CID 157938370
4-fluoro-1-[2-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)acetyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138728
tert-butyl (2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 165139028
1-(7-acetyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139181
tert-butyl (2S,4R)-4-fluoro-2-(((S)-(4-isopropylphenyl)(phenyl)methyl)carbamoyl)pyrrolidine-1-carboxylate
CID 165140110
tert-butyl (2S,4R)-2-[[(S)-(3,5-difluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 165140192

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-methyl-6-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-methyl-6-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidine-1-carboxylate (CID 123276497) is tert-butyl 2-[3-methyl-6-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-methyl-6-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-methyl-6-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidine-1-carboxylate is CC1CCC(c2ccc(-c3ccc(CNC(=O)C4CCCN4C(=O)OC(C)(C)C)cc3)cc2)=CN=C1C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[3-methyl-6-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is ASKJRLOCAGNRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N4O5/c1-26-12-15-31(25-40-34(26)32-10-8-22-42(32)36(45)47-38(2,3)4)30-20-18-29(19-21-30)28-16-13-27(14-17-28)24-41-35(44)33-11-9-23-43(33)37(46)48-39(5,6)7/h13-14,16-21,25-26,32-33H,8-12,15,22-24H2,1-7H3,(H,41,44).
What are the key properties of tert-butyl 2-[3-methyl-6-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[3-methyl-6-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 656.87 g/mol, XLogP of 7.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-methyl-6-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123276497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).