methyl N-[1-[2-[7-[4-[4-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-3,4,5,6-tetrahydroazocin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H58N6O7 — CID 123542249

IUPACmethyl N-[1-[2-[7-[4-[4-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-3,4,5,6-tetrahydroazocin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1C(=O)NCc1ccc(-c2ccc(C3=C/N=C(/C4CCCN4C(=O)C(NC(=O)OC)C(C)C)CCCC3)cc2)cc1)C(C)C
InChIInChI=1S/C43H58N6O7/c1-27(2)37(46-42(53)55-5)40(51)48-23-9-13-35(48)34-12-8-7-11-33(26-44-34)32-21-19-31(20-22-32)30-17-15-29(16-18-30)25-45-39(50)36-14-10-24-49(36)41(52)38(28(3)4)47-43(54)56-6/h15-22,26-28,35-38H,7-14,23-25H2,1-6H3,(H,45,50)(H,46,53)(H,47,54)/b33-26?,44-34+
InChIKeyUXAZIEKHTHCHGN-HAVFBBDSSA-N
MW770.97 g/mol
LogP6.07
Rot. Bonds12

About methyl N-[1-[2-[7-[4-[4-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-3,4,5,6-tetrahydroazocin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[7-[4-[4-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-3,4,5,6-tetrahydroazocin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123542249) has the molecular formula C43H58N6O7 and a molecular weight of 770.97 g/mol. Its IUPAC name is methyl N-[1-[2-[7-[4-[4-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-3,4,5,6-tetrahydroazocin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[7-[4-[4-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-3,4,5,6-tetrahydroazocin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID123542249
Molecular FormulaC43H58N6O7
Molecular Weight770.97 g/mol
Exact Mass770.44
IUPAC Namemethyl N-[1-[2-[7-[4-[4-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-3,4,5,6-tetrahydroazocin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1C(=O)NCc1ccc(-c2ccc(C3=C/N=C(/C4CCCN4C(=O)C(NC(=O)OC)C(C)C)CCCC3)cc2)cc1)C(C)C
InChIInChI=1S/C43H58N6O7/c1-27(2)37(46-42(53)55-5)40(51)48-23-9-13-35(48)34-12-8-7-11-33(26-44-34)32-21-19-31(20-22-32)30-17-15-29(16-18-30)25-45-39(50)36-14-10-24-49(36)41(52)38(28(3)4)47-43(54)56-6/h15-22,26-28,35-38H,7-14,23-25H2,1-6H3,(H,45,50)(H,46,53)(H,47,54)/b33-26?,44-34+
InChIKeyUXAZIEKHTHCHGN-HAVFBBDSSA-N
XLogP6.07
TPSA158.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.97
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl N-[1-[2-[7-[4-[4-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-3,4,5,6-tetrahydroazocin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

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(2S,4R)-4-fluoro-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
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(2S,4R)-4-fluoro-1-[2-(2-oxopyrrolidin-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 169551257
tert-butyl N-[2-oxo-2-[(2S)-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate
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methyl N-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate
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(2R)-2-(dimethylamino)-1-[(2S,4S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
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CID 157938370
2-(dimethylamino)-1-[(2S,4S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[7-[4-[4-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-3,4,5,6-tetrahydroazocin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[7-[4-[4-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-3,4,5,6-tetrahydroazocin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123542249) is methyl N-[1-[2-[7-[4-[4-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-3,4,5,6-tetrahydroazocin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[7-[4-[4-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-3,4,5,6-tetrahydroazocin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[7-[4-[4-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-3,4,5,6-tetrahydroazocin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1C(=O)NCc1ccc(-c2ccc(C3=C/N=C(/C4CCCN4C(=O)C(NC(=O)OC)C(C)C)CCCC3)cc2)cc1)C(C)C.
What is the InChIKey of methyl N-[1-[2-[7-[4-[4-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-3,4,5,6-tetrahydroazocin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UXAZIEKHTHCHGN-HAVFBBDSSA-N. The full InChI is InChI=1S/C43H58N6O7/c1-27(2)37(46-42(53)55-5)40(51)48-23-9-13-35(48)34-12-8-7-11-33(26-44-34)32-21-19-31(20-22-32)30-17-15-29(16-18-30)25-45-39(50)36-14-10-24-49(36)41(52)38(28(3)4)47-43(54)56-6/h15-22,26-28,35-38H,7-14,23-25H2,1-6H3,(H,45,50)(H,46,53)(H,47,54)/b33-26?,44-34+.
What are the key properties of methyl N-[1-[2-[7-[4-[4-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-3,4,5,6-tetrahydroazocin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[2-[7-[4-[4-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-3,4,5,6-tetrahydroazocin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 770.97 g/mol, XLogP of 6.07, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[7-[4-[4-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-3,4,5,6-tetrahydroazocin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123542249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).