(3S,4S)-3-N-benzhydryl-1-[4-[4-[(3R,4R)-3-(benzhydrylcarbamoyl)-4-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]phenyl]benzoyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide

C68H64N6O6 — CID 24860336

IUPAC(3S,4S)-3-N-benzhydryl-1-[4-[4-[(3R,4R)-3-(benzhydrylcarbamoyl)-4-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]phenyl]benzoyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
SMILESO=C(NCCc1ccccc1)[C@H]1CN(C(=O)c2ccc(-c3ccc(C(=O)N4C[C@@H](C(=O)NCCc5ccccc5)[C@H](C(=O)NC(c5ccccc5)c5ccccc5)C4)cc3)cc2)C[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C68H64N6O6/c75-63(69-41-39-47-19-7-1-8-20-47)57-43-73(45-59(57)65(77)71-61(51-23-11-3-12-24-51)52-25-13-4-14-26-52)67(79)55-35-31-49(32-36-55)50-33-37-56(38-34-50)68(80)74-44-58(64(76)70-42-40-48-21-9-2-10-22-48)60(46-74)66(78)72-62(53-27-15-5-16-28-53)54-29-17-6-18-30-54/h1-38,57-62H,39-46H2,(H,69,75)(H,70,76)(H,71,77)(H,72,78)/t57-,58+,59-,60+
InChIKeyGBAWCFICERFORA-PFLBOCSKSA-N
MW1061.30 g/mol
LogP9.26
Rot. Bonds19

About (3S,4S)-3-N-benzhydryl-1-[4-[4-[(3R,4R)-3-(benzhydrylcarbamoyl)-4-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]phenyl]benzoyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide

(3S,4S)-3-N-benzhydryl-1-[4-[4-[(3R,4R)-3-(benzhydrylcarbamoyl)-4-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]phenyl]benzoyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide (PubChem CID 24860336) has the molecular formula C68H64N6O6 and a molecular weight of 1061.30 g/mol. Its IUPAC name is (3S,4S)-3-N-benzhydryl-1-[4-[4-[(3R,4R)-3-(benzhydrylcarbamoyl)-4-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]phenyl]benzoyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide.

Molecular Properties

Compound Name(3S,4S)-3-N-benzhydryl-1-[4-[4-[(3R,4R)-3-(benzhydrylcarbamoyl)-4-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]phenyl]benzoyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
PubChem CID24860336
Molecular FormulaC68H64N6O6
Molecular Weight1061.30 g/mol
Exact Mass1060.49
IUPAC Name(3S,4S)-3-N-benzhydryl-1-[4-[4-[(3R,4R)-3-(benzhydrylcarbamoyl)-4-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]phenyl]benzoyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
SMILESO=C(NCCc1ccccc1)[C@H]1CN(C(=O)c2ccc(-c3ccc(C(=O)N4C[C@@H](C(=O)NCCc5ccccc5)[C@H](C(=O)NC(c5ccccc5)c5ccccc5)C4)cc3)cc2)C[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C68H64N6O6/c75-63(69-41-39-47-19-7-1-8-20-47)57-43-73(45-59(57)65(77)71-61(51-23-11-3-12-24-51)52-25-13-4-14-26-52)67(79)55-35-31-49(32-36-55)50-33-37-56(38-34-50)68(80)74-44-58(64(76)70-42-40-48-21-9-2-10-22-48)60(46-74)66(78)72-62(53-27-15-5-16-28-53)54-29-17-6-18-30-54/h1-38,57-62H,39-46H2,(H,69,75)(H,70,76)(H,71,77)(H,72,78)/t57-,58+,59-,60+
InChIKeyGBAWCFICERFORA-PFLBOCSKSA-N
XLogP9.26
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.30
LogP ≤ 59.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-3-N-benzhydryl-1-[4-[4-[(3R,4R)-3-(benzhydrylcarbamoyl)-4-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]phenyl]benzoyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide with MolForge

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Related Compounds

(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 145434363
3,4-bis[2-(4-phenylphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 154961336
(3S,4S)-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]-1-[4-[(3S,4S)-3-[[2-(4-fluorophenyl)ethylamino]-hydroxymethyl]-4-[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide
CID 154970861
4-[[(3S,4S)-3,4-bis(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-methoxymethyl]benzoic acid
CID 155260379
(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
cis-(1R,2S)-2-hydroxy-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 13313986
1-(4-bromobenzoyl)-N-(2-phenylethyl)piperidine-4-carboxamide
CID 27670954
(3R,4R)-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 154961382
1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-4-oxobut-2-ynoyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide
CID 154971116
trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 795950
4-(3-methylpiperidine-1-carbonyl)-N-(2-phenylethyl)benzamide
CID 109047837
3,4-bis[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 154961386

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-N-benzhydryl-1-[4-[4-[(3R,4R)-3-(benzhydrylcarbamoyl)-4-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]phenyl]benzoyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide?
The IUPAC name of (3S,4S)-3-N-benzhydryl-1-[4-[4-[(3R,4R)-3-(benzhydrylcarbamoyl)-4-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]phenyl]benzoyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide (CID 24860336) is (3S,4S)-3-N-benzhydryl-1-[4-[4-[(3R,4R)-3-(benzhydrylcarbamoyl)-4-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]phenyl]benzoyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide.
What is the SMILES notation for (3S,4S)-3-N-benzhydryl-1-[4-[4-[(3R,4R)-3-(benzhydrylcarbamoyl)-4-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]phenyl]benzoyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide?
The canonical SMILES for (3S,4S)-3-N-benzhydryl-1-[4-[4-[(3R,4R)-3-(benzhydrylcarbamoyl)-4-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]phenyl]benzoyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide is O=C(NCCc1ccccc1)[C@H]1CN(C(=O)c2ccc(-c3ccc(C(=O)N4C[C@@H](C(=O)NCCc5ccccc5)[C@H](C(=O)NC(c5ccccc5)c5ccccc5)C4)cc3)cc2)C[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,4S)-3-N-benzhydryl-1-[4-[4-[(3R,4R)-3-(benzhydrylcarbamoyl)-4-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]phenyl]benzoyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide?
The InChIKey is GBAWCFICERFORA-PFLBOCSKSA-N. The full InChI is InChI=1S/C68H64N6O6/c75-63(69-41-39-47-19-7-1-8-20-47)57-43-73(45-59(57)65(77)71-61(51-23-11-3-12-24-51)52-25-13-4-14-26-52)67(79)55-35-31-49(32-36-55)50-33-37-56(38-34-50)68(80)74-44-58(64(76)70-42-40-48-21-9-2-10-22-48)60(46-74)66(78)72-62(53-27-15-5-16-28-53)54-29-17-6-18-30-54/h1-38,57-62H,39-46H2,(H,69,75)(H,70,76)(H,71,77)(H,72,78)/t57-,58+,59-,60+.
What are the key properties of (3S,4S)-3-N-benzhydryl-1-[4-[4-[(3R,4R)-3-(benzhydrylcarbamoyl)-4-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]phenyl]benzoyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide?
(3S,4S)-3-N-benzhydryl-1-[4-[4-[(3R,4R)-3-(benzhydrylcarbamoyl)-4-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]phenyl]benzoyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide has a molecular weight of 1061.30 g/mol, XLogP of 9.26, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-N-benzhydryl-1-[4-[4-[(3R,4R)-3-(benzhydrylcarbamoyl)-4-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]phenyl]benzoyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 24860336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).