4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-tert-butylbenzoic acid

C36H39N3O5 — CID 167356834

IUPAC4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-tert-butylbenzoic acid
SMILESCC(C)(C)c1cc(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)ccc1C(=O)O
InChIInChI=1S/C36H39N3O5/c1-36(2,3)29-16-23(14-15-24(29)35(43)44)34(42)39-19-27(32(40)37-30-17-25(30)21-10-6-4-7-11-21)28(20-39)33(41)38-31-18-26(31)22-12-8-5-9-13-22/h4-16,25-28,30-31H,17-20H2,1-3H3,(H,37,40)(H,38,41)(H,43,44)/t25-,26-,27-,28-,30+,31+/m1/s1
InChIKeyTZLMYHZAFRULGE-RNTWBITASA-N
MW593.72 g/mol
LogP4.72
Rot. Bonds8

About 4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-tert-butylbenzoic acid

4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-tert-butylbenzoic acid (PubChem CID 167356834) has the molecular formula C36H39N3O5 and a molecular weight of 593.72 g/mol. Its IUPAC name is 4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-tert-butylbenzoic acid.

Molecular Properties

Compound Name4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-tert-butylbenzoic acid
PubChem CID167356834
Molecular FormulaC36H39N3O5
Molecular Weight593.72 g/mol
Exact Mass593.29
IUPAC Name4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-tert-butylbenzoic acid
SMILESCC(C)(C)c1cc(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)ccc1C(=O)O
InChIInChI=1S/C36H39N3O5/c1-36(2,3)29-16-23(14-15-24(29)35(43)44)34(42)39-19-27(32(40)37-30-17-25(30)21-10-6-4-7-11-21)28(20-39)33(41)38-31-18-26(31)22-12-8-5-9-13-22/h4-16,25-28,30-31H,17-20H2,1-3H3,(H,37,40)(H,38,41)(H,43,44)/t25-,26-,27-,28-,30+,31+/m1/s1
InChIKeyTZLMYHZAFRULGE-RNTWBITASA-N
XLogP4.72
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.72
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-tert-butylbenzoic acid 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)-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-cyanobenzoyl)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167357027
2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]acetic acid
CID 154961315
(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
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
3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3S)-3-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide
CID 154586656
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,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
(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
(3S,4S)-1-[4-[[(2S)-3-(butylamino)-2-(heptanoylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167356710

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-tert-butylbenzoic acid?
The IUPAC name of 4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-tert-butylbenzoic acid (CID 167356834) is 4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-tert-butylbenzoic acid.
What is the SMILES notation for 4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-tert-butylbenzoic acid?
The canonical SMILES for 4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-tert-butylbenzoic acid is CC(C)(C)c1cc(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)ccc1C(=O)O.
What is the InChIKey of 4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-tert-butylbenzoic acid?
The InChIKey is TZLMYHZAFRULGE-RNTWBITASA-N. The full InChI is InChI=1S/C36H39N3O5/c1-36(2,3)29-16-23(14-15-24(29)35(43)44)34(42)39-19-27(32(40)37-30-17-25(30)21-10-6-4-7-11-21)28(20-39)33(41)38-31-18-26(31)22-12-8-5-9-13-22/h4-16,25-28,30-31H,17-20H2,1-3H3,(H,37,40)(H,38,41)(H,43,44)/t25-,26-,27-,28-,30+,31+/m1/s1.
What are the key properties of 4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-tert-butylbenzoic acid?
4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-tert-butylbenzoic acid has a molecular weight of 593.72 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-tert-butylbenzoic acid is sourced from PubChem (CID 167356834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).