4-amino-N-[(3R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]benzamide

C40H42N6O6 — CID 23759820

About 4-amino-N-[(3R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]benzamide

4-amino-N-[(3R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]benzamide (PubChem CID 23759820) has the molecular formula C40H42N6O6 and a molecular weight of 702.81 g/mol. Its IUPAC name is 4-amino-N-[(3R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[(3R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]benzamide
• PubChem CID: 23759820
• Molecular Formula: C40H42N6O6
• Molecular Weight: 702.81 g/mol
• Exact Mass: 702.32
• IUPAC Name: 4-amino-N-[(3R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]benzamide
• SMILES: C[C@@H](/C=C/CC(=O)N1CCC[C@H]1CO)[C@]1(O)C(=O)N(Cc2cccc(NC(=O)c3ccc(N)cc3)c2)c2ccc(NC(=O)c3ccc(N)cc3)cc21
• InChI: InChI=1S/C40H42N6O6/c1-25(5-2-9-36(48)45-20-4-8-33(45)24-47)40(52)34-22-32(44-38(50)28-12-16-30(42)17-13-28)18-19-35(34)46(39(40)51)23-26-6-3-7-31(21-26)43-37(49)27-10-14-29(41)15-11-27/h2-3,5-7,10-19,21-22,25,33,47,52H,4,8-9,20,23-24,41-42H2,1H3,(H,43,49)(H,44,50)/b5-2+/t25-,33-,40+/m0/s1
• InChIKey: MDHSWBMBGLAVJD-HXNXVOAESA-N
• XLogP: 4.66
• TPSA: 191.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.81
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]benzamide?

The IUPAC name of 4-amino-N-[(3R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]benzamide (CID 23759820) is 4-amino-N-[(3R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]benzamide.

What is the SMILES notation for 4-amino-N-[(3R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]benzamide?

The canonical SMILES for 4-amino-N-[(3R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]benzamide is C[C@@H](/C=C/CC(=O)N1CCC[C@H]1CO)[C@]1(O)C(=O)N(Cc2cccc(NC(=O)c3ccc(N)cc3)c2)c2ccc(NC(=O)c3ccc(N)cc3)cc21.

What is the InChIKey of 4-amino-N-[(3R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]benzamide?

The InChIKey is MDHSWBMBGLAVJD-HXNXVOAESA-N. The full InChI is InChI=1S/C40H42N6O6/c1-25(5-2-9-36(48)45-20-4-8-33(45)24-47)40(52)34-22-32(44-38(50)28-12-16-30(42)17-13-28)18-19-35(34)46(39(40)51)23-26-6-3-7-31(21-26)43-37(49)27-10-14-29(41)15-11-27/h2-3,5-7,10-19,21-22,25,33,47,52H,4,8-9,20,23-24,41-42H2,1H3,(H,43,49)(H,44,50)/b5-2+/t25-,33-,40+/m0/s1.

What are the key properties of 4-amino-N-[(3R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]benzamide?

4-amino-N-[(3R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]benzamide has a molecular weight of 702.81 g/mol, XLogP of 4.66, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(3R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]benzamide is sourced from PubChem (CID 23759820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).