5-[[(2S)-1-[[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

C37H36N4O5 — CID 172641218

IUPAC5-[[(2S)-1-[[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCN(C)c1ccc(C(=O)c2ccccc2-n2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)CCCC(=O)O)c3ccccc32)cc1
InChIInChI=1S/C37H36N4O5/c1-40(2)27-21-19-26(20-22-27)36(45)29-14-7-9-16-33(29)41-24-31(28-13-6-8-15-32(28)41)39-37(46)30(23-25-11-4-3-5-12-25)38-34(42)17-10-18-35(43)44/h3-9,11-16,19-22,24,30H,10,17-18,23H2,1-2H3,(H,38,42)(H,39,46)(H,43,44)/t30-/m0/s1
InChIKeyDJDHGKHRWUJAGE-PMERELPUSA-N
MW616.72 g/mol
LogP5.85
Rot. Bonds13

About 5-[[(2S)-1-[[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

5-[[(2S)-1-[[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 172641218) has the molecular formula C37H36N4O5 and a molecular weight of 616.72 g/mol. Its IUPAC name is 5-[[(2S)-1-[[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(2S)-1-[[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID172641218
Molecular FormulaC37H36N4O5
Molecular Weight616.72 g/mol
Exact Mass616.27
IUPAC Name5-[[(2S)-1-[[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCN(C)c1ccc(C(=O)c2ccccc2-n2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)CCCC(=O)O)c3ccccc32)cc1
InChIInChI=1S/C37H36N4O5/c1-40(2)27-21-19-26(20-22-27)36(45)29-14-7-9-16-33(29)41-24-31(28-13-6-8-15-32(28)41)39-37(46)30(23-25-11-4-3-5-12-25)38-34(42)17-10-18-35(43)44/h3-9,11-16,19-22,24,30H,10,17-18,23H2,1-2H3,(H,38,42)(H,39,46)(H,43,44)/t30-/m0/s1
InChIKeyDJDHGKHRWUJAGE-PMERELPUSA-N
XLogP5.85
TPSA120.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-[[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(2S)-1-[[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (CID 172641218) is 5-[[(2S)-1-[[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(2S)-1-[[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(2S)-1-[[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is CN(C)c1ccc(C(=O)c2ccccc2-n2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)CCCC(=O)O)c3ccccc32)cc1.
What is the InChIKey of 5-[[(2S)-1-[[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is DJDHGKHRWUJAGE-PMERELPUSA-N. The full InChI is InChI=1S/C37H36N4O5/c1-40(2)27-21-19-26(20-22-27)36(45)29-14-7-9-16-33(29)41-24-31(28-13-6-8-15-32(28)41)39-37(46)30(23-25-11-4-3-5-12-25)38-34(42)17-10-18-35(43)44/h3-9,11-16,19-22,24,30H,10,17-18,23H2,1-2H3,(H,38,42)(H,39,46)(H,43,44)/t30-/m0/s1.
What are the key properties of 5-[[(2S)-1-[[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?
5-[[(2S)-1-[[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 616.72 g/mol, XLogP of 5.85, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-1-[[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 172641218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).