(2R,4S)-2-benzyl-5-[(5R)-5-benzyl-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide

C38H41N3O4 — CID 23644612

IUPAC(2R,4S)-2-benzyl-5-[(5R)-5-benzyl-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
SMILESO=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1C(=O)C(Cc2ccncc2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C38H41N3O4/c42-33(25-41-32(21-27-11-5-2-6-12-27)22-31(38(41)45)20-28-15-17-39-18-16-28)23-30(19-26-9-3-1-4-10-26)37(44)40-36-34-14-8-7-13-29(34)24-35(36)43/h1-18,30-33,35-36,42-43H,19-25H2,(H,40,44)/t30-,31?,32+,33+,35-,36+/m1/s1
InChIKeyMSHVMXAQTFDPOX-WPSMJNFTSA-N
MW603.76 g/mol
LogP4.47
Rot. Bonds12

About (2R,4S)-2-benzyl-5-[(5R)-5-benzyl-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide

(2R,4S)-2-benzyl-5-[(5R)-5-benzyl-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide (PubChem CID 23644612) has the molecular formula C38H41N3O4 and a molecular weight of 603.76 g/mol. Its IUPAC name is (2R,4S)-2-benzyl-5-[(5R)-5-benzyl-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide.

Molecular Properties

Compound Name(2R,4S)-2-benzyl-5-[(5R)-5-benzyl-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
PubChem CID23644612
Molecular FormulaC38H41N3O4
Molecular Weight603.76 g/mol
Exact Mass603.31
IUPAC Name(2R,4S)-2-benzyl-5-[(5R)-5-benzyl-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
SMILESO=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1C(=O)C(Cc2ccncc2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C38H41N3O4/c42-33(25-41-32(21-27-11-5-2-6-12-27)22-31(38(41)45)20-28-15-17-39-18-16-28)23-30(19-26-9-3-1-4-10-26)37(44)40-36-34-14-8-7-13-29(34)24-35(36)43/h1-18,30-33,35-36,42-43H,19-25H2,(H,40,44)/t30-,31?,32+,33+,35-,36+/m1/s1
InChIKeyMSHVMXAQTFDPOX-WPSMJNFTSA-N
XLogP4.47
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.76
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,4S)-2-benzyl-5-[(5R)-5-benzyl-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-benzyl-5-[(5R)-5-benzyl-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
The IUPAC name of (2R,4S)-2-benzyl-5-[(5R)-5-benzyl-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide (CID 23644612) is (2R,4S)-2-benzyl-5-[(5R)-5-benzyl-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide.
What is the SMILES notation for (2R,4S)-2-benzyl-5-[(5R)-5-benzyl-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
The canonical SMILES for (2R,4S)-2-benzyl-5-[(5R)-5-benzyl-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide is O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1C(=O)C(Cc2ccncc2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of (2R,4S)-2-benzyl-5-[(5R)-5-benzyl-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
The InChIKey is MSHVMXAQTFDPOX-WPSMJNFTSA-N. The full InChI is InChI=1S/C38H41N3O4/c42-33(25-41-32(21-27-11-5-2-6-12-27)22-31(38(41)45)20-28-15-17-39-18-16-28)23-30(19-26-9-3-1-4-10-26)37(44)40-36-34-14-8-7-13-29(34)24-35(36)43/h1-18,30-33,35-36,42-43H,19-25H2,(H,40,44)/t30-,31?,32+,33+,35-,36+/m1/s1.
What are the key properties of (2R,4S)-2-benzyl-5-[(5R)-5-benzyl-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
(2R,4S)-2-benzyl-5-[(5R)-5-benzyl-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide has a molecular weight of 603.76 g/mol, XLogP of 4.47, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-benzyl-5-[(5R)-5-benzyl-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide is sourced from PubChem (CID 23644612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).