(2S,4R)-N-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C50H61ClN6O9 — CID 122423066

IUPAC(2S,4R)-N-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC1(C)C(NC(=O)c2ccc(OCCCCCOCC(=O)N[C@H](C(=O)N(Cc3ccc(-c4cnco4)cc3)C(=O)[C@@H]3C[C@@H](O)CN3)C(C)(C)C)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C50H61ClN6O9/c1-48(2,3)42(45(62)57(44(61)39-23-35(58)26-54-39)28-31-11-13-32(14-12-31)40-27-53-30-65-40)55-41(59)29-63-21-9-8-10-22-64-36-18-15-33(16-19-36)43(60)56-46-49(4,5)47(50(46,6)7)66-37-20-17-34(25-52)38(51)24-37/h11-20,24,27,30,35,39,42,46-47,54,58H,8-10,21-23,26,28-29H2,1-7H3,(H,55,59)(H,56,60)/t35-,39+,42-,46?,47?/m1/s1
InChIKeyAWWBCQLJKRPOOY-ZOPNJBDCSA-N
MW925.52 g/mol
LogP6.85
Rot. Bonds19

About (2S,4R)-N-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122423066) has the molecular formula C50H61ClN6O9 and a molecular weight of 925.52 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122423066
Molecular FormulaC50H61ClN6O9
Molecular Weight925.52 g/mol
Exact Mass924.42
IUPAC Name(2S,4R)-N-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC1(C)C(NC(=O)c2ccc(OCCCCCOCC(=O)N[C@H](C(=O)N(Cc3ccc(-c4cnco4)cc3)C(=O)[C@@H]3C[C@@H](O)CN3)C(C)(C)C)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C50H61ClN6O9/c1-48(2,3)42(45(62)57(44(61)39-23-35(58)26-54-39)28-31-11-13-32(14-12-31)40-27-53-30-65-40)55-41(59)29-63-21-9-8-10-22-64-36-18-15-33(16-19-36)43(60)56-46-49(4,5)47(50(46,6)7)66-37-20-17-34(25-52)38(51)24-37/h11-20,24,27,30,35,39,42,46-47,54,58H,8-10,21-23,26,28-29H2,1-7H3,(H,55,59)(H,56,60)/t35-,39+,42-,46?,47?/m1/s1
InChIKeyAWWBCQLJKRPOOY-ZOPNJBDCSA-N
XLogP6.85
TPSA205.35 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.52
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,4R)-N-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 122423066) is (2S,4R)-N-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC1(C)C(NC(=O)c2ccc(OCCCCCOCC(=O)N[C@H](C(=O)N(Cc3ccc(-c4cnco4)cc3)C(=O)[C@@H]3C[C@@H](O)CN3)C(C)(C)C)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.
What is the InChIKey of (2S,4R)-N-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is AWWBCQLJKRPOOY-ZOPNJBDCSA-N. The full InChI is InChI=1S/C50H61ClN6O9/c1-48(2,3)42(45(62)57(44(61)39-23-35(58)26-54-39)28-31-11-13-32(14-12-31)40-27-53-30-65-40)55-41(59)29-63-21-9-8-10-22-64-36-18-15-33(16-19-36)43(60)56-46-49(4,5)47(50(46,6)7)66-37-20-17-34(25-52)38(51)24-37/h11-20,24,27,30,35,39,42,46-47,54,58H,8-10,21-23,26,28-29H2,1-7H3,(H,55,59)(H,56,60)/t35-,39+,42-,46?,47?/m1/s1.
What are the key properties of (2S,4R)-N-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 925.52 g/mol, XLogP of 6.85, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122423066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).