methyl N-[1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[[(3S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C38H45N7O7 — CID 51038561

IUPACmethyl N-[1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[[(3S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CC[C@H](C(=O)Nc2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C5CC5)[nH]4)cc3)cc2)C1)C1CC1
InChIInChI=1S/C38H45N7O7/c1-51-37(49)42-31(25-9-10-25)35(47)44-19-17-27(21-44)34(46)40-28-15-13-23(14-16-28)22-5-7-24(8-6-22)29-20-39-33(41-29)30-4-3-18-45(30)36(48)32(26-11-12-26)43-38(50)52-2/h5-8,13-16,20,25-27,30-32H,3-4,9-12,17-19,21H2,1-2H3,(H,39,41)(H,40,46)(H,42,49)(H,43,50)/t27-,30-,31?,32?/m0/s1
InChIKeyIDBLDQRGGUVGTO-DDKOQNJFSA-N
MW711.82 g/mol
LogP4.46
Rot. Bonds11

About methyl N-[1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[[(3S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[[(3S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 51038561) has the molecular formula C38H45N7O7 and a molecular weight of 711.82 g/mol. Its IUPAC name is methyl N-[1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[[(3S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[[(3S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID51038561
Molecular FormulaC38H45N7O7
Molecular Weight711.82 g/mol
Exact Mass711.34
IUPAC Namemethyl N-[1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[[(3S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CC[C@H](C(=O)Nc2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C5CC5)[nH]4)cc3)cc2)C1)C1CC1
InChIInChI=1S/C38H45N7O7/c1-51-37(49)42-31(25-9-10-25)35(47)44-19-17-27(21-44)34(46)40-28-15-13-23(14-16-28)22-5-7-24(8-6-22)29-20-39-33(41-29)30-4-3-18-45(30)36(48)32(26-11-12-26)43-38(50)52-2/h5-8,13-16,20,25-27,30-32H,3-4,9-12,17-19,21H2,1-2H3,(H,39,41)(H,40,46)(H,42,49)(H,43,50)/t27-,30-,31?,32?/m0/s1
InChIKeyIDBLDQRGGUVGTO-DDKOQNJFSA-N
XLogP4.46
TPSA175.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.82
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[[(3S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[[(3R)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 51036427
methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 58185262
(3R)-1-[(2S)-2-methoxy-2-phenylacetyl]-N-[4-[4-[2-[(2S)-1-[(2S)-2-methoxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]pyrrolidine-3-carboxamide
CID 51037265
[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 67464146
5-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoic acid
CID 67146197
methyl N-[(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 59611576
methyl N-[(1R)-1-cyclopropyl-2-[(2S)-2-[5-[8-[2-[(2R)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 56652595
methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59611099
methyl N-[2-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 130401120
oxan-4-yl N-methyl-N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-[4-[[(3S)-1-[(2S)-3-methyl-2-[methyl(oxan-4-yloxycarbonyl)amino]butanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 51037891
methyl N-[(2S)-1-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71597741
methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 59668852

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[[(3S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[[(3S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 51038561) is methyl N-[1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[[(3S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[[(3S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[[(3S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CC[C@H](C(=O)Nc2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C5CC5)[nH]4)cc3)cc2)C1)C1CC1.
What is the InChIKey of methyl N-[1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[[(3S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is IDBLDQRGGUVGTO-DDKOQNJFSA-N. The full InChI is InChI=1S/C38H45N7O7/c1-51-37(49)42-31(25-9-10-25)35(47)44-19-17-27(21-44)34(46)40-28-15-13-23(14-16-28)22-5-7-24(8-6-22)29-20-39-33(41-29)30-4-3-18-45(30)36(48)32(26-11-12-26)43-38(50)52-2/h5-8,13-16,20,25-27,30-32H,3-4,9-12,17-19,21H2,1-2H3,(H,39,41)(H,40,46)(H,42,49)(H,43,50)/t27-,30-,31?,32?/m0/s1.
What are the key properties of methyl N-[1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[[(3S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
methyl N-[1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[[(3S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 711.82 g/mol, XLogP of 4.46, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[[(3S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 51038561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).