(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-nitro-2-oxo-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide

C34H37N5O7 — CID 23874290

IUPAC(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-nitro-2-oxo-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
SMILESC[C@@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@]1(O)C(=O)N(Cc2ccc(N3CCNCC3=O)cc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C34H37N5O7/c1-24(6-5-9-31(41)36(18-19-40)22-25-7-3-2-4-8-25)34(44)29-20-28(39(45)46)14-15-30(29)38(33(34)43)23-26-10-12-27(13-11-26)37-17-16-35-21-32(37)42/h2-8,10-15,20,24,35,40,44H,9,16-19,21-23H2,1H3/b6-5+/t24-,34+/m0/s1
InChIKeyGNEMMEKTUHCUBX-UIDPHMKLSA-N
MW627.70 g/mol
LogP2.87
Rot. Bonds12

About (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-nitro-2-oxo-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide

(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-nitro-2-oxo-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide (PubChem CID 23874290) has the molecular formula C34H37N5O7 and a molecular weight of 627.70 g/mol. Its IUPAC name is (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-nitro-2-oxo-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide.

Molecular Properties

Compound Name(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-nitro-2-oxo-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
PubChem CID23874290
Molecular FormulaC34H37N5O7
Molecular Weight627.70 g/mol
Exact Mass627.27
IUPAC Name(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-nitro-2-oxo-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
SMILESC[C@@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@]1(O)C(=O)N(Cc2ccc(N3CCNCC3=O)cc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C34H37N5O7/c1-24(6-5-9-31(41)36(18-19-40)22-25-7-3-2-4-8-25)34(44)29-20-28(39(45)46)14-15-30(29)38(33(34)43)23-26-10-12-27(13-11-26)37-17-16-35-21-32(37)42/h2-8,10-15,20,24,35,40,44H,9,16-19,21-23H2,1H3/b6-5+/t24-,34+/m0/s1
InChIKeyGNEMMEKTUHCUBX-UIDPHMKLSA-N
XLogP2.87
TPSA156.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.70
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-nitro-2-oxo-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide?
The IUPAC name of (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-nitro-2-oxo-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide (CID 23874290) is (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-nitro-2-oxo-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide.
What is the SMILES notation for (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-nitro-2-oxo-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide?
The canonical SMILES for (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-nitro-2-oxo-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide is C[C@@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@]1(O)C(=O)N(Cc2ccc(N3CCNCC3=O)cc2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-nitro-2-oxo-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide?
The InChIKey is GNEMMEKTUHCUBX-UIDPHMKLSA-N. The full InChI is InChI=1S/C34H37N5O7/c1-24(6-5-9-31(41)36(18-19-40)22-25-7-3-2-4-8-25)34(44)29-20-28(39(45)46)14-15-30(29)38(33(34)43)23-26-10-12-27(13-11-26)37-17-16-35-21-32(37)42/h2-8,10-15,20,24,35,40,44H,9,16-19,21-23H2,1H3/b6-5+/t24-,34+/m0/s1.
What are the key properties of (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-nitro-2-oxo-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide?
(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-nitro-2-oxo-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide has a molecular weight of 627.70 g/mol, XLogP of 2.87, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-nitro-2-oxo-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide is sourced from PubChem (CID 23874290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).