(2S,4S)-4-acetamido-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-oxopyrrolidine-2-carboxamide

C29H36N4O5 — CID 118473455

IUPAC(2S,4S)-4-acetamido-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-oxopyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccc(OCC5CC5)cc4)C3)cc2)NC1=O
InChIInChI=1S/C29H36N4O5/c1-18(30-28(35)27-15-26(29(36)32-27)31-19(2)34)21-5-9-24(10-6-21)38-25-13-14-33(16-25)22-7-11-23(12-8-22)37-17-20-3-4-20/h5-12,18,20,25-27H,3-4,13-17H2,1-2H3,(H,30,35)(H,31,34)(H,32,36)/t18-,25+,26-,27-/m0/s1
InChIKeyFXJJXFFVMMSWLB-PXCCAFOQSA-N
MW520.63 g/mol
LogP2.70
Rot. Bonds10

About (2S,4S)-4-acetamido-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-oxopyrrolidine-2-carboxamide

(2S,4S)-4-acetamido-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 118473455) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is (2S,4S)-4-acetamido-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-acetamido-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID118473455
Molecular FormulaC29H36N4O5
Molecular Weight520.63 g/mol
Exact Mass520.27
IUPAC Name(2S,4S)-4-acetamido-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-oxopyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccc(OCC5CC5)cc4)C3)cc2)NC1=O
InChIInChI=1S/C29H36N4O5/c1-18(30-28(35)27-15-26(29(36)32-27)31-19(2)34)21-5-9-24(10-6-21)38-25-13-14-33(16-25)22-7-11-23(12-8-22)37-17-20-3-4-20/h5-12,18,20,25-27H,3-4,13-17H2,1-2H3,(H,30,35)(H,31,34)(H,32,36)/t18-,25+,26-,27-/m0/s1
InChIKeyFXJJXFFVMMSWLB-PXCCAFOQSA-N
XLogP2.70
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-acetamido-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-acetamido-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-oxopyrrolidine-2-carboxamide (CID 118473455) is (2S,4S)-4-acetamido-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-acetamido-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-acetamido-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-oxopyrrolidine-2-carboxamide is CC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccc(OCC5CC5)cc4)C3)cc2)NC1=O.
What is the InChIKey of (2S,4S)-4-acetamido-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is FXJJXFFVMMSWLB-PXCCAFOQSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-18(30-28(35)27-15-26(29(36)32-27)31-19(2)34)21-5-9-24(10-6-21)38-25-13-14-33(16-25)22-7-11-23(12-8-22)37-17-20-3-4-20/h5-12,18,20,25-27H,3-4,13-17H2,1-2H3,(H,30,35)(H,31,34)(H,32,36)/t18-,25+,26-,27-/m0/s1.
What are the key properties of (2S,4S)-4-acetamido-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-oxopyrrolidine-2-carboxamide?
(2S,4S)-4-acetamido-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 520.63 g/mol, XLogP of 2.70, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-acetamido-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 118473455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).