(2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide

C35H39BrN4O5 — CID 23930159

IUPAC(2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide
SMILESC[C@@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@]1(O)C(=O)N(Cc2cccc(NC(=O)[C@H]3CCCN3)c2)c2ccc(Br)cc21
InChIInChI=1S/C35H39BrN4O5/c1-24(8-5-14-32(42)39(18-19-41)22-25-9-3-2-4-10-25)35(45)29-21-27(36)15-16-31(29)40(34(35)44)23-26-11-6-12-28(20-26)38-33(43)30-13-7-17-37-30/h2-6,8-12,15-16,20-21,24,30,37,41,45H,7,13-14,17-19,22-23H2,1H3,(H,38,43)/b8-5+/t24-,30+,35+/m0/s1
InChIKeyZPQHSASSTXKOHJ-IPVDOKQSSA-N
MW675.62 g/mol
LogP4.48
Rot. Bonds12

About (2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide

(2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 23930159) has the molecular formula C35H39BrN4O5 and a molecular weight of 675.62 g/mol. Its IUPAC name is (2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID23930159
Molecular FormulaC35H39BrN4O5
Molecular Weight675.62 g/mol
Exact Mass674.21
IUPAC Name(2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide
SMILESC[C@@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@]1(O)C(=O)N(Cc2cccc(NC(=O)[C@H]3CCCN3)c2)c2ccc(Br)cc21
InChIInChI=1S/C35H39BrN4O5/c1-24(8-5-14-32(42)39(18-19-41)22-25-9-3-2-4-10-25)35(45)29-21-27(36)15-16-31(29)40(34(35)44)23-26-11-6-12-28(20-26)38-33(43)30-13-7-17-37-30/h2-6,8-12,15-16,20-21,24,30,37,41,45H,7,13-14,17-19,22-23H2,1H3,(H,38,43)/b8-5+/t24-,30+,35+/m0/s1
InChIKeyZPQHSASSTXKOHJ-IPVDOKQSSA-N
XLogP4.48
TPSA122.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.62
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide (CID 23930159) is (2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide is C[C@@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@]1(O)C(=O)N(Cc2cccc(NC(=O)[C@H]3CCCN3)c2)c2ccc(Br)cc21.
What is the InChIKey of (2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is ZPQHSASSTXKOHJ-IPVDOKQSSA-N. The full InChI is InChI=1S/C35H39BrN4O5/c1-24(8-5-14-32(42)39(18-19-41)22-25-9-3-2-4-10-25)35(45)29-21-27(36)15-16-31(29)40(34(35)44)23-26-11-6-12-28(20-26)38-33(43)30-13-7-17-37-30/h2-6,8-12,15-16,20-21,24,30,37,41,45H,7,13-14,17-19,22-23H2,1H3,(H,38,43)/b8-5+/t24-,30+,35+/m0/s1.
What are the key properties of (2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?
(2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 675.62 g/mol, XLogP of 4.48, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23930159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).