N-phenyl-3-[[3-(phenylcarbamoyl)-5-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]carbamoylamino]-5-[(2-pyrrolidin-1-ylacetyl)amino]benzamide

C39H42N8O5 — CID 25180071

IUPACN-phenyl-3-[[3-(phenylcarbamoyl)-5-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]carbamoylamino]-5-[(2-pyrrolidin-1-ylacetyl)amino]benzamide
SMILESO=C(CN1CCCC1)Nc1cc(NC(=O)Nc2cc(NC(=O)CN3CCCC3)cc(C(=O)Nc3ccccc3)c2)cc(C(=O)Nc2ccccc2)c1
InChIInChI=1S/C39H42N8O5/c48-35(25-46-15-7-8-16-46)40-31-19-27(37(50)42-29-11-3-1-4-12-29)21-33(23-31)44-39(52)45-34-22-28(38(51)43-30-13-5-2-6-14-30)20-32(24-34)41-36(49)26-47-17-9-10-18-47/h1-6,11-14,19-24H,7-10,15-18,25-26H2,(H,40,48)(H,41,49)(H,42,50)(H,43,51)(H2,44,45,52)
InChIKeyZYXOVFWREPRABN-UHFFFAOYSA-N
MW702.82 g/mol
LogP5.90
Rot. Bonds12

About N-phenyl-3-[[3-(phenylcarbamoyl)-5-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]carbamoylamino]-5-[(2-pyrrolidin-1-ylacetyl)amino]benzamide

N-phenyl-3-[[3-(phenylcarbamoyl)-5-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]carbamoylamino]-5-[(2-pyrrolidin-1-ylacetyl)amino]benzamide (PubChem CID 25180071) has the molecular formula C39H42N8O5 and a molecular weight of 702.82 g/mol. Its IUPAC name is N-phenyl-3-[[3-(phenylcarbamoyl)-5-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]carbamoylamino]-5-[(2-pyrrolidin-1-ylacetyl)amino]benzamide.

Molecular Properties

Compound NameN-phenyl-3-[[3-(phenylcarbamoyl)-5-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]carbamoylamino]-5-[(2-pyrrolidin-1-ylacetyl)amino]benzamide
PubChem CID25180071
Molecular FormulaC39H42N8O5
Molecular Weight702.82 g/mol
Exact Mass702.33
IUPAC NameN-phenyl-3-[[3-(phenylcarbamoyl)-5-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]carbamoylamino]-5-[(2-pyrrolidin-1-ylacetyl)amino]benzamide
SMILESO=C(CN1CCCC1)Nc1cc(NC(=O)Nc2cc(NC(=O)CN3CCCC3)cc(C(=O)Nc3ccccc3)c2)cc(C(=O)Nc2ccccc2)c1
InChIInChI=1S/C39H42N8O5/c48-35(25-46-15-7-8-16-46)40-31-19-27(37(50)42-29-11-3-1-4-12-29)21-33(23-31)44-39(52)45-34-22-28(38(51)43-30-13-5-2-6-14-30)20-32(24-34)41-36(49)26-47-17-9-10-18-47/h1-6,11-14,19-24H,7-10,15-18,25-26H2,(H,40,48)(H,41,49)(H,42,50)(H,43,51)(H2,44,45,52)
InChIKeyZYXOVFWREPRABN-UHFFFAOYSA-N
XLogP5.90
TPSA164.01 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.82
LogP ≤ 55.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 145487920
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3,5-dibenzamido-N-phenylbenzamide
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CID 2958639
N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]propanamide
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CID 24691128
3-cyano-5-fluoro-N-[4-[(2-piperidin-1-ylacetyl)amino]phenyl]benzamide
CID 131900746

Frequently Asked Questions

What is the IUPAC name of N-phenyl-3-[[3-(phenylcarbamoyl)-5-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]carbamoylamino]-5-[(2-pyrrolidin-1-ylacetyl)amino]benzamide?
The IUPAC name of N-phenyl-3-[[3-(phenylcarbamoyl)-5-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]carbamoylamino]-5-[(2-pyrrolidin-1-ylacetyl)amino]benzamide (CID 25180071) is N-phenyl-3-[[3-(phenylcarbamoyl)-5-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]carbamoylamino]-5-[(2-pyrrolidin-1-ylacetyl)amino]benzamide.
What is the SMILES notation for N-phenyl-3-[[3-(phenylcarbamoyl)-5-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]carbamoylamino]-5-[(2-pyrrolidin-1-ylacetyl)amino]benzamide?
The canonical SMILES for N-phenyl-3-[[3-(phenylcarbamoyl)-5-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]carbamoylamino]-5-[(2-pyrrolidin-1-ylacetyl)amino]benzamide is O=C(CN1CCCC1)Nc1cc(NC(=O)Nc2cc(NC(=O)CN3CCCC3)cc(C(=O)Nc3ccccc3)c2)cc(C(=O)Nc2ccccc2)c1.
What is the InChIKey of N-phenyl-3-[[3-(phenylcarbamoyl)-5-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]carbamoylamino]-5-[(2-pyrrolidin-1-ylacetyl)amino]benzamide?
The InChIKey is ZYXOVFWREPRABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N8O5/c48-35(25-46-15-7-8-16-46)40-31-19-27(37(50)42-29-11-3-1-4-12-29)21-33(23-31)44-39(52)45-34-22-28(38(51)43-30-13-5-2-6-14-30)20-32(24-34)41-36(49)26-47-17-9-10-18-47/h1-6,11-14,19-24H,7-10,15-18,25-26H2,(H,40,48)(H,41,49)(H,42,50)(H,43,51)(H2,44,45,52).
What are the key properties of N-phenyl-3-[[3-(phenylcarbamoyl)-5-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]carbamoylamino]-5-[(2-pyrrolidin-1-ylacetyl)amino]benzamide?
N-phenyl-3-[[3-(phenylcarbamoyl)-5-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]carbamoylamino]-5-[(2-pyrrolidin-1-ylacetyl)amino]benzamide has a molecular weight of 702.82 g/mol, XLogP of 5.90, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-3-[[3-(phenylcarbamoyl)-5-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]carbamoylamino]-5-[(2-pyrrolidin-1-ylacetyl)amino]benzamide is sourced from PubChem (CID 25180071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).