N-[[[2-[(3-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]-N-ethyl-2-phenylbenzamide

C32H37N5O3 — CID 67664742

IUPACN-[[[2-[(3-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]-N-ethyl-2-phenylbenzamide
SMILESCCN(CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CC(C)(C)N)C(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C32H37N5O3/c1-4-37(31(40)26-16-9-8-14-24(26)22-12-6-5-7-13-22)21-35-30(39)28(36-29(38)19-32(2,3)33)18-23-20-34-27-17-11-10-15-25(23)27/h5-17,20,28,34H,4,18-19,21,33H2,1-3H3,(H,35,39)(H,36,38)
InChIKeyLPFHXOGCUUJNOD-UHFFFAOYSA-N
MW539.68 g/mol
LogP4.23
Rot. Bonds11

About N-[[[2-[(3-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]-N-ethyl-2-phenylbenzamide

N-[[[2-[(3-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]-N-ethyl-2-phenylbenzamide (PubChem CID 67664742) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-[[[2-[(3-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]-N-ethyl-2-phenylbenzamide.

Molecular Properties

Compound NameN-[[[2-[(3-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]-N-ethyl-2-phenylbenzamide
PubChem CID67664742
Molecular FormulaC32H37N5O3
Molecular Weight539.68 g/mol
Exact Mass539.29
IUPAC NameN-[[[2-[(3-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]-N-ethyl-2-phenylbenzamide
SMILESCCN(CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CC(C)(C)N)C(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C32H37N5O3/c1-4-37(31(40)26-16-9-8-14-24(26)22-12-6-5-7-13-22)21-35-30(39)28(36-29(38)19-32(2,3)33)18-23-20-34-27-17-11-10-15-25(23)27/h5-17,20,28,34H,4,18-19,21,33H2,1-3H3,(H,35,39)(H,36,38)
InChIKeyLPFHXOGCUUJNOD-UHFFFAOYSA-N
XLogP4.23
TPSA120.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-[4-[[[2-[[3-(2-hydroxypropylamino)-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]phenyl]benzamide
CID 19692821
2-chloro-N-[1-(2-hydroxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 78783619
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
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18239483
2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 71443936
3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 16771664
(2S)-3-(1H-indol-3-yl)-2-[[2-(propanoylamino)acetyl]amino]propanoic acid
CID 110187482
2-chloro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pentylamino)propan-2-yl]benzamide
CID 2099194
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18744056
ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate
CID 101206740
2-acetamido-N-[2-(diethylamino)propyl]-3-(1H-indol-3-yl)propanamide
CID 55683583
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-[(2-phenylacetyl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 11103730

Frequently Asked Questions

What is the IUPAC name of N-[[[2-[(3-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]-N-ethyl-2-phenylbenzamide?
The IUPAC name of N-[[[2-[(3-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]-N-ethyl-2-phenylbenzamide (CID 67664742) is N-[[[2-[(3-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]-N-ethyl-2-phenylbenzamide.
What is the SMILES notation for N-[[[2-[(3-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]-N-ethyl-2-phenylbenzamide?
The canonical SMILES for N-[[[2-[(3-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]-N-ethyl-2-phenylbenzamide is CCN(CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CC(C)(C)N)C(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of N-[[[2-[(3-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]-N-ethyl-2-phenylbenzamide?
The InChIKey is LPFHXOGCUUJNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-4-37(31(40)26-16-9-8-14-24(26)22-12-6-5-7-13-22)21-35-30(39)28(36-29(38)19-32(2,3)33)18-23-20-34-27-17-11-10-15-25(23)27/h5-17,20,28,34H,4,18-19,21,33H2,1-3H3,(H,35,39)(H,36,38).
What are the key properties of N-[[[2-[(3-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]-N-ethyl-2-phenylbenzamide?
N-[[[2-[(3-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]-N-ethyl-2-phenylbenzamide has a molecular weight of 539.68 g/mol, XLogP of 4.23, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-[(3-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]-N-ethyl-2-phenylbenzamide is sourced from PubChem (CID 67664742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).