(3S,4S)-1-(4-cyanobenzoyl)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide

C32H30N4O3 — CID 167357027

IUPAC(3S,4S)-1-(4-cyanobenzoyl)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
SMILESN#Cc1ccc(C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)cc1
InChIInChI=1S/C32H30N4O3/c33-17-20-11-13-23(14-12-20)32(39)36-18-26(30(37)34-28-15-24(28)21-7-3-1-4-8-21)27(19-36)31(38)35-29-16-25(29)22-9-5-2-6-10-22/h1-14,24-29H,15-16,18-19H2,(H,34,37)(H,35,38)/t24-,25-,26-,27-,28+,29+/m1/s1
InChIKeyUJYQDZHDNWSMDG-HWRYWDHUSA-N
MW518.62 g/mol
LogP3.59
Rot. Bonds7

About (3S,4S)-1-(4-cyanobenzoyl)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide

(3S,4S)-1-(4-cyanobenzoyl)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 167357027) has the molecular formula C32H30N4O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is (3S,4S)-1-(4-cyanobenzoyl)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(4-cyanobenzoyl)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
PubChem CID167357027
Molecular FormulaC32H30N4O3
Molecular Weight518.62 g/mol
Exact Mass518.23
IUPAC Name(3S,4S)-1-(4-cyanobenzoyl)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
SMILESN#Cc1ccc(C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)cc1
InChIInChI=1S/C32H30N4O3/c33-17-20-11-13-23(14-12-20)32(39)36-18-26(30(37)34-28-15-24(28)21-7-3-1-4-8-21)27(19-36)31(38)35-29-16-25(29)22-9-5-2-6-10-22/h1-14,24-29H,15-16,18-19H2,(H,34,37)(H,35,38)/t24-,25-,26-,27-,28+,29+/m1/s1
InChIKeyUJYQDZHDNWSMDG-HWRYWDHUSA-N
XLogP3.59
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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
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
(3S)-N-[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3S)-3-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-3-carboxamide;(3S)-N-[(1S,2R)-2-phenylcyclopropyl]-1-[4-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-3-carboxamide;[4-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 158693057
(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
(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,4S)-1-[2-[3-[2-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 154586669
2-amino-N-(2-phenylcyclopropyl)cyclopropane-1-carboxamide
CID 114995959
4-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidine-1-carbonyl]benzonitrile
CID 129417421

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-cyanobenzoyl)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?
The IUPAC name of (3S,4S)-1-(4-cyanobenzoyl)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (CID 167357027) is (3S,4S)-1-(4-cyanobenzoyl)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide.
What is the SMILES notation for (3S,4S)-1-(4-cyanobenzoyl)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?
The canonical SMILES for (3S,4S)-1-(4-cyanobenzoyl)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is N#Cc1ccc(C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)cc1.
What is the InChIKey of (3S,4S)-1-(4-cyanobenzoyl)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?
The InChIKey is UJYQDZHDNWSMDG-HWRYWDHUSA-N. The full InChI is InChI=1S/C32H30N4O3/c33-17-20-11-13-23(14-12-20)32(39)36-18-26(30(37)34-28-15-24(28)21-7-3-1-4-8-21)27(19-36)31(38)35-29-16-25(29)22-9-5-2-6-10-22/h1-14,24-29H,15-16,18-19H2,(H,34,37)(H,35,38)/t24-,25-,26-,27-,28+,29+/m1/s1.
What are the key properties of (3S,4S)-1-(4-cyanobenzoyl)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?
(3S,4S)-1-(4-cyanobenzoyl)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 518.62 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-cyanobenzoyl)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 167357027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).