N-ethyl-2-[4-[[[2-[[3-(2-hydroxypropylamino)-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]phenyl]benzamide

C35H43N5O4 — CID 19692821

IUPACN-ethyl-2-[4-[[[2-[[3-(2-hydroxypropylamino)-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]phenyl]benzamide
SMILESCCNC(=O)c1ccccc1-c1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CC(C)(C)NCC(C)O)cc1
InChIInChI=1S/C35H43N5O4/c1-5-36-33(43)29-12-7-6-10-27(29)25-16-14-24(15-17-25)21-38-34(44)31(18-26-22-37-30-13-9-8-11-28(26)30)40-32(42)19-35(3,4)39-20-23(2)41/h6-17,22-23,31,37,39,41H,5,18-21H2,1-4H3,(H,36,43)(H,38,44)(H,40,42)
InChIKeyHHHUGLNQPFKEBB-UHFFFAOYSA-N
MW597.76 g/mol
LogP4.07
Rot. Bonds14

About N-ethyl-2-[4-[[[2-[[3-(2-hydroxypropylamino)-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]phenyl]benzamide

N-ethyl-2-[4-[[[2-[[3-(2-hydroxypropylamino)-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]phenyl]benzamide (PubChem CID 19692821) has the molecular formula C35H43N5O4 and a molecular weight of 597.76 g/mol. Its IUPAC name is N-ethyl-2-[4-[[[2-[[3-(2-hydroxypropylamino)-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound NameN-ethyl-2-[4-[[[2-[[3-(2-hydroxypropylamino)-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]phenyl]benzamide
PubChem CID19692821
Molecular FormulaC35H43N5O4
Molecular Weight597.76 g/mol
Exact Mass597.33
IUPAC NameN-ethyl-2-[4-[[[2-[[3-(2-hydroxypropylamino)-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]phenyl]benzamide
SMILESCCNC(=O)c1ccccc1-c1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CC(C)(C)NCC(C)O)cc1
InChIInChI=1S/C35H43N5O4/c1-5-36-33(43)29-12-7-6-10-27(29)25-16-14-24(15-17-25)21-38-34(44)31(18-26-22-37-30-13-9-8-11-28(26)30)40-32(42)19-35(3,4)39-20-23(2)41/h6-17,22-23,31,37,39,41H,5,18-21H2,1-4H3,(H,36,43)(H,38,44)(H,40,42)
InChIKeyHHHUGLNQPFKEBB-UHFFFAOYSA-N
XLogP4.07
TPSA135.35 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 54.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[[2-[(3-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]-N-ethyl-2-phenylbenzamide
CID 67664742
3-(2-hydroxypropylamino)-3-methyl-N-[1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methylamino]-1-oxo-4-phenylbutan-2-yl]butanamide
CID 19692752
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]propan-2-yl]-2-methylpropanamide
CID 67692673
N-[4-[[[3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 55652089
(2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 166514717
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 39978358
N-[1-(3-hydroxybutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 111433482
2-chloro-N-[1-(2-hydroxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 78783619
(2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide
CID 51398273
(2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
CID 110286534
N-[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]ethyl]-2-chlorobenzamide
CID 46442024
N-[(2S)-2-hydroxypropyl]-2-(1H-indol-3-yl)acetamide
CID 39248120

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[[[2-[[3-(2-hydroxypropylamino)-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]phenyl]benzamide?
The IUPAC name of N-ethyl-2-[4-[[[2-[[3-(2-hydroxypropylamino)-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]phenyl]benzamide (CID 19692821) is N-ethyl-2-[4-[[[2-[[3-(2-hydroxypropylamino)-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for N-ethyl-2-[4-[[[2-[[3-(2-hydroxypropylamino)-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]phenyl]benzamide?
The canonical SMILES for N-ethyl-2-[4-[[[2-[[3-(2-hydroxypropylamino)-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]phenyl]benzamide is CCNC(=O)c1ccccc1-c1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CC(C)(C)NCC(C)O)cc1.
What is the InChIKey of N-ethyl-2-[4-[[[2-[[3-(2-hydroxypropylamino)-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]phenyl]benzamide?
The InChIKey is HHHUGLNQPFKEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O4/c1-5-36-33(43)29-12-7-6-10-27(29)25-16-14-24(15-17-25)21-38-34(44)31(18-26-22-37-30-13-9-8-11-28(26)30)40-32(42)19-35(3,4)39-20-23(2)41/h6-17,22-23,31,37,39,41H,5,18-21H2,1-4H3,(H,36,43)(H,38,44)(H,40,42).
What are the key properties of N-ethyl-2-[4-[[[2-[[3-(2-hydroxypropylamino)-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]phenyl]benzamide?
N-ethyl-2-[4-[[[2-[[3-(2-hydroxypropylamino)-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]phenyl]benzamide has a molecular weight of 597.76 g/mol, XLogP of 4.07, 14 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-[[[2-[[3-(2-hydroxypropylamino)-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 19692821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).