N-[[(3R,6R)-6-[2-[2-[[3,3-diphenyl-2-(propanoylamino)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl]-1H-indole-2-carboxamide

C40H43N5O4 — CID 144589155

IUPACN-[[(3R,6R)-6-[2-[2-[[3,3-diphenyl-2-(propanoylamino)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl]-1H-indole-2-carboxamide
SMILESCCC(=O)NC(C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](CNC(=O)c2cc3ccccc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H43N5O4/c1-2-36(46)45-38(37(28-14-5-3-6-15-28)29-16-7-4-8-17-29)40(48)44-33-19-11-9-13-27(33)21-22-32-25-41-31(26-49-32)24-42-39(47)35-23-30-18-10-12-20-34(30)43-35/h3-20,23,31-32,37-38,41,43H,2,21-22,24-26H2,1H3,(H,42,47)(H,44,48)(H,45,46)/t31-,32-,38?/m1/s1
InChIKeyFBMIKUQCTCRIMG-WUSBBYEKSA-N
MW657.82 g/mol
LogP5.55
Rot. Bonds13

About N-[[(3R,6R)-6-[2-[2-[[3,3-diphenyl-2-(propanoylamino)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl]-1H-indole-2-carboxamide

N-[[(3R,6R)-6-[2-[2-[[3,3-diphenyl-2-(propanoylamino)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl]-1H-indole-2-carboxamide (PubChem CID 144589155) has the molecular formula C40H43N5O4 and a molecular weight of 657.82 g/mol. Its IUPAC name is N-[[(3R,6R)-6-[2-[2-[[3,3-diphenyl-2-(propanoylamino)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[[(3R,6R)-6-[2-[2-[[3,3-diphenyl-2-(propanoylamino)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl]-1H-indole-2-carboxamide
PubChem CID144589155
Molecular FormulaC40H43N5O4
Molecular Weight657.82 g/mol
Exact Mass657.33
IUPAC NameN-[[(3R,6R)-6-[2-[2-[[3,3-diphenyl-2-(propanoylamino)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl]-1H-indole-2-carboxamide
SMILESCCC(=O)NC(C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](CNC(=O)c2cc3ccccc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H43N5O4/c1-2-36(46)45-38(37(28-14-5-3-6-15-28)29-16-7-4-8-17-29)40(48)44-33-19-11-9-13-27(33)21-22-32-25-41-31(26-49-32)24-42-39(47)35-23-30-18-10-12-20-34(30)43-35/h3-20,23,31-32,37-38,41,43H,2,21-22,24-26H2,1H3,(H,42,47)(H,44,48)(H,45,46)/t31-,32-,38?/m1/s1
InChIKeyFBMIKUQCTCRIMG-WUSBBYEKSA-N
XLogP5.55
TPSA124.35 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.82
LogP ≤ 55.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze N-[[(3R,6R)-6-[2-[2-[[3,3-diphenyl-2-(propanoylamino)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,6R)-6-[2-[2-[[3,3-diphenyl-2-(propanoylamino)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[[(3R,6R)-6-[2-[2-[[3,3-diphenyl-2-(propanoylamino)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl]-1H-indole-2-carboxamide (CID 144589155) is N-[[(3R,6R)-6-[2-[2-[[3,3-diphenyl-2-(propanoylamino)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[[(3R,6R)-6-[2-[2-[[3,3-diphenyl-2-(propanoylamino)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[[(3R,6R)-6-[2-[2-[[3,3-diphenyl-2-(propanoylamino)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl]-1H-indole-2-carboxamide is CCC(=O)NC(C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](CNC(=O)c2cc3ccccc3[nH]2)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[[(3R,6R)-6-[2-[2-[[3,3-diphenyl-2-(propanoylamino)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl]-1H-indole-2-carboxamide?
The InChIKey is FBMIKUQCTCRIMG-WUSBBYEKSA-N. The full InChI is InChI=1S/C40H43N5O4/c1-2-36(46)45-38(37(28-14-5-3-6-15-28)29-16-7-4-8-17-29)40(48)44-33-19-11-9-13-27(33)21-22-32-25-41-31(26-49-32)24-42-39(47)35-23-30-18-10-12-20-34(30)43-35/h3-20,23,31-32,37-38,41,43H,2,21-22,24-26H2,1H3,(H,42,47)(H,44,48)(H,45,46)/t31-,32-,38?/m1/s1.
What are the key properties of N-[[(3R,6R)-6-[2-[2-[[3,3-diphenyl-2-(propanoylamino)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl]-1H-indole-2-carboxamide?
N-[[(3R,6R)-6-[2-[2-[[3,3-diphenyl-2-(propanoylamino)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl]-1H-indole-2-carboxamide has a molecular weight of 657.82 g/mol, XLogP of 5.55, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,6R)-6-[2-[2-[[3,3-diphenyl-2-(propanoylamino)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 144589155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).