ethyl N-[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-methoxypyrrolidin-3-yl]carbamate

C40H45N5O7 — CID 167357039

IUPACethyl N-[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-methoxypyrrolidin-3-yl]carbamate
SMILESCCOC(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@@H]1OC
InChIInChI=1S/C40H45N5O7/c1-3-52-40(50)43-34-22-45(23-35(34)51-2)39(49)27-16-14-26(15-17-27)38(48)44-20-30(36(46)41-32-18-28(32)24-10-6-4-7-11-24)31(21-44)37(47)42-33-19-29(33)25-12-8-5-9-13-25/h4-17,28-35H,3,18-23H2,1-2H3,(H,41,46)(H,42,47)(H,43,50)/t28-,29-,30-,31-,32+,33+,34+,35+/m1/s1
InChIKeyFWQCSJMGKHEVIC-VGGYQFRISA-N
MW707.83 g/mol
LogP3.30
Rot. Bonds11

About ethyl N-[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-methoxypyrrolidin-3-yl]carbamate

ethyl N-[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-methoxypyrrolidin-3-yl]carbamate (PubChem CID 167357039) has the molecular formula C40H45N5O7 and a molecular weight of 707.83 g/mol. Its IUPAC name is ethyl N-[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-methoxypyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-methoxypyrrolidin-3-yl]carbamate
PubChem CID167357039
Molecular FormulaC40H45N5O7
Molecular Weight707.83 g/mol
Exact Mass707.33
IUPAC Nameethyl N-[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-methoxypyrrolidin-3-yl]carbamate
SMILESCCOC(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@@H]1OC
InChIInChI=1S/C40H45N5O7/c1-3-52-40(50)43-34-22-45(23-35(34)51-2)39(49)27-16-14-26(15-17-27)38(48)44-20-30(36(46)41-32-18-28(32)24-10-6-4-7-11-24)31(21-44)37(47)42-33-19-29(33)25-12-8-5-9-13-25/h4-17,28-35H,3,18-23H2,1-2H3,(H,41,46)(H,42,47)(H,43,50)/t28-,29-,30-,31-,32+,33+,34+,35+/m1/s1
InChIKeyFWQCSJMGKHEVIC-VGGYQFRISA-N
XLogP3.30
TPSA146.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.83
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl N-[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-methoxypyrrolidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-1-[4-[(3S,4S)-3-methoxy-4-(pentadecanoylamino)pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167356867
(3S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[4-[(3S,4S)-3-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-4-[[(2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]benzoyl]pyrrolidine-3,4-dicarboxamide
CID 154971108
(3S,4S)-1-[4-[(3S,4R)-3-methoxy-4-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[N'-[(1S,2R)-2-phenylcyclopropyl]carbamimidoyl]pyrrolidine-3-carboxamide
CID 167356719
(3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[2,2,2-trifluoro-1-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]ethyl]benzoyl]pyrrolidine-3,4-dicarboxamide
CID 167526132
(3S,4S)-1-(4-cyanobenzoyl)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167357027
(3S,4S)-1-[4-[5-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167356702
(4S)-1-[4-[(3S,4S)-3,4-bis[[(2R)-2-(4-fluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N-[(1S)-2-(4-fluorophenyl)cyclopropyl]-4-N-[2-(4-fluorophenyl)cyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 145434439
(3S,4S)-3-N,4-N-bis[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-1-[4-[(3S,4S)-4-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]-3-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide
CID 171353259
4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-tert-butylbenzoic acid
CID 167356834
butyl 3-[2-[2-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 154970888
(3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-octanoylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 168862312
3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3S)-3-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide
CID 154586656

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-methoxypyrrolidin-3-yl]carbamate?
The IUPAC name of ethyl N-[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-methoxypyrrolidin-3-yl]carbamate (CID 167357039) is ethyl N-[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-methoxypyrrolidin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-methoxypyrrolidin-3-yl]carbamate?
The canonical SMILES for ethyl N-[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-methoxypyrrolidin-3-yl]carbamate is CCOC(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@@H]1OC.
What is the InChIKey of ethyl N-[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-methoxypyrrolidin-3-yl]carbamate?
The InChIKey is FWQCSJMGKHEVIC-VGGYQFRISA-N. The full InChI is InChI=1S/C40H45N5O7/c1-3-52-40(50)43-34-22-45(23-35(34)51-2)39(49)27-16-14-26(15-17-27)38(48)44-20-30(36(46)41-32-18-28(32)24-10-6-4-7-11-24)31(21-44)37(47)42-33-19-29(33)25-12-8-5-9-13-25/h4-17,28-35H,3,18-23H2,1-2H3,(H,41,46)(H,42,47)(H,43,50)/t28-,29-,30-,31-,32+,33+,34+,35+/m1/s1.
What are the key properties of ethyl N-[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-methoxypyrrolidin-3-yl]carbamate?
ethyl N-[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-methoxypyrrolidin-3-yl]carbamate has a molecular weight of 707.83 g/mol, XLogP of 3.30, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-methoxypyrrolidin-3-yl]carbamate is sourced from PubChem (CID 167357039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).