(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

C62H60N6O6 — CID 154971108

IUPAC(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
SMILESO=C(N[C@H]1C[C@@H]1c1ccccc1)C1CN(C(=O)c2ccc(-c3ccc(C(=O)N4C[C@@H](C(=O)NC5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C62H60N6O6/c69-57(63-53-29-45(53)39-13-5-1-6-14-39)49-33-67(34-50(49)58(70)64-54-30-46(54)40-15-7-2-8-16-40)61(73)43-25-21-37(22-26-43)38-23-27-44(28-24-38)62(74)68-35-51(59(71)65-55-31-47(55)41-17-9-3-10-18-41)52(36-68)60(72)66-56-32-48(56)42-19-11-4-12-20-42/h1-28,45-56H,29-36H2,(H,63,69)(H,64,70)(H,65,71)(H,66,72)/t45-,46-,47-,48-,49-,50-,51-,52?,53+,54?,55+,56+/m1/s1
InChIKeyKRPMJXNQHQKNIB-KLGMTFHXSA-N
MW985.20 g/mol
LogP7.42
Rot. Bonds15

About (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

(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 (PubChem CID 154971108) has the molecular formula C62H60N6O6 and a molecular weight of 985.20 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154971108
Molecular FormulaC62H60N6O6
Molecular Weight985.20 g/mol
Exact Mass984.46
IUPAC Name(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
SMILESO=C(N[C@H]1C[C@@H]1c1ccccc1)C1CN(C(=O)c2ccc(-c3ccc(C(=O)N4C[C@@H](C(=O)NC5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C62H60N6O6/c69-57(63-53-29-45(53)39-13-5-1-6-14-39)49-33-67(34-50(49)58(70)64-54-30-46(54)40-15-7-2-8-16-40)61(73)43-25-21-37(22-26-43)38-23-27-44(28-24-38)62(74)68-35-51(59(71)65-55-31-47(55)41-17-9-3-10-18-41)52(36-68)60(72)66-56-32-48(56)42-19-11-4-12-20-42/h1-28,45-56H,29-36H2,(H,63,69)(H,64,70)(H,65,71)(H,66,72)/t45-,46-,47-,48-,49-,50-,51-,52?,53+,54?,55+,56+/m1/s1
InChIKeyKRPMJXNQHQKNIB-KLGMTFHXSA-N
XLogP7.42
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.20
LogP ≤ 57.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(3S,4S)-1-(4-cyanobenzoyl)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167357027
(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
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
2-[(2-phenylcyclopropyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978629
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(N[C@H]1C[C@@H]1c1ccccc1)C1CN(C(=O)c2ccc(-c3ccc(C(=O)N4C[C@@H](C(=O)NC5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of (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?
The InChIKey is KRPMJXNQHQKNIB-KLGMTFHXSA-N. The full InChI is InChI=1S/C62H60N6O6/c69-57(63-53-29-45(53)39-13-5-1-6-14-39)49-33-67(34-50(49)58(70)64-54-30-46(54)40-15-7-2-8-16-40)61(73)43-25-21-37(22-26-43)38-23-27-44(28-24-38)62(74)68-35-51(59(71)65-55-31-47(55)41-17-9-3-10-18-41)52(36-68)60(72)66-56-32-48(56)42-19-11-4-12-20-42/h1-28,45-56H,29-36H2,(H,63,69)(H,64,70)(H,65,71)(H,66,72)/t45-,46-,47-,48-,49-,50-,51-,52?,53+,54?,55+,56+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 985.20 g/mol, XLogP of 7.42, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154971108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).