(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

C58H60N6O6 — CID 154586669

IUPAC(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
SMILESO=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)Cc2cccc(CC(=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)c2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C58H60N6O6/c65-53(63-31-45(55(67)59-49-27-41(49)37-16-5-1-6-17-37)46(32-63)56(68)60-50-28-42(50)38-18-7-2-8-19-38)25-35-14-13-15-36(24-35)26-54(66)64-33-47(57(69)61-51-29-43(51)39-20-9-3-10-21-39)48(34-64)58(70)62-52-30-44(52)40-22-11-4-12-23-40/h1-24,41-52H,25-34H2,(H,59,67)(H,60,68)(H,61,69)(H,62,70)/t41-,42-,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+/m1/s1
InChIKeyGHTLRZPFBYFYIX-XVLAHCRKSA-N
MW937.15 g/mol
LogP5.61
Rot. Bonds16

About (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

(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 (PubChem CID 154586669) has the molecular formula C58H60N6O6 and a molecular weight of 937.15 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154586669
Molecular FormulaC58H60N6O6
Molecular Weight937.15 g/mol
Exact Mass936.46
IUPAC Name(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
SMILESO=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)Cc2cccc(CC(=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)c2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C58H60N6O6/c65-53(63-31-45(55(67)59-49-27-41(49)37-16-5-1-6-17-37)46(32-63)56(68)60-50-28-42(50)38-18-7-2-8-19-38)25-35-14-13-15-36(24-35)26-54(66)64-33-47(57(69)61-51-29-43(51)39-20-9-3-10-21-39)48(34-64)58(70)62-52-30-44(52)40-22-11-4-12-23-40/h1-24,41-52H,25-34H2,(H,59,67)(H,60,68)(H,61,69)(H,62,70)/t41-,42-,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+/m1/s1
InChIKeyGHTLRZPFBYFYIX-XVLAHCRKSA-N
XLogP5.61
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.15
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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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
2-(3-aminophenyl)-N-(2-phenylcyclopropyl)acetamide
CID 62498054
2-amino-N-(2-phenylcyclopropyl)cyclopropane-1-carboxamide
CID 114995959
(3S,4S)-1-(4-cyanobenzoyl)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167357027
2-phenyl-1-[3-phenyl-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 71955404
2-[(2-phenylcyclopropyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978629
3-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide;hydrochloride
CID 154586680
4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-tert-butylbenzoic acid
CID 167356834
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;hydrochloride
CID 120749905
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
4-(4-methoxyphenyl)-N-(3-methylbutyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide
CID 42680269
benzyl N-(2-phenylcyclopropyl)carbamate
CID 12682022

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)Cc2cccc(CC(=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)c2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of (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?
The InChIKey is GHTLRZPFBYFYIX-XVLAHCRKSA-N. The full InChI is InChI=1S/C58H60N6O6/c65-53(63-31-45(55(67)59-49-27-41(49)37-16-5-1-6-17-37)46(32-63)56(68)60-50-28-42(50)38-18-7-2-8-19-38)25-35-14-13-15-36(24-35)26-54(66)64-33-47(57(69)61-51-29-43(51)39-20-9-3-10-21-39)48(34-64)58(70)62-52-30-44(52)40-22-11-4-12-23-40/h1-24,41-52H,25-34H2,(H,59,67)(H,60,68)(H,61,69)(H,62,70)/t41-,42-,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 937.15 g/mol, XLogP of 5.61, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154586669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).