(2R)-N-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide

C30H35ClN6O4 — CID 23958038

About (2R)-N-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide

(2R)-N-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 23958038) has the molecular formula C30H35ClN6O4 and a molecular weight of 579.10 g/mol. Its IUPAC name is (2R)-N-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 23958038
• Molecular Formula: C30H35ClN6O4
• Molecular Weight: 579.10 g/mol
• Exact Mass: 578.24
• IUPAC Name: (2R)-N-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: C[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(Cc2ccc(NC(=O)[C@H]3CCCN3)cc2)c2ccc(Cl)cc21
• InChI: InChI=1S/C30H35ClN6O4/c1-20(5-2-3-15-36-19-24(13-16-38)34-35-36)30(41)25-17-22(31)9-12-27(25)37(29(30)40)18-21-7-10-23(11-8-21)33-28(39)26-6-4-14-32-26/h2,5,7-12,17,19-20,26,32,38,41H,3-4,6,13-16,18H2,1H3,(H,33,39)/b5-2+/t20-,26-,30+/m1/s1
• InChIKey: HZRPDNKPPNGCNY-KZKCSSHXSA-N
• XLogP: 3.17
• TPSA: 132.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.10
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide (CID 23958038) is (2R)-N-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide is C[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(Cc2ccc(NC(=O)[C@H]3CCCN3)cc2)c2ccc(Cl)cc21.

What is the InChIKey of (2R)-N-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is HZRPDNKPPNGCNY-KZKCSSHXSA-N. The full InChI is InChI=1S/C30H35ClN6O4/c1-20(5-2-3-15-36-19-24(13-16-38)34-35-36)30(41)25-17-22(31)9-12-27(25)37(29(30)40)18-21-7-10-23(11-8-21)33-28(39)26-6-4-14-32-26/h2,5,7-12,17,19-20,26,32,38,41H,3-4,6,13-16,18H2,1H3,(H,33,39)/b5-2+/t20-,26-,30+/m1/s1.

What are the key properties of (2R)-N-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?

(2R)-N-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 579.10 g/mol, XLogP of 3.17, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23958038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).