3-[2-(benzylamino)-1-[[1-[3-[ethyl(propyl)amino]propylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-methyl-1H-indole-2-carboxylic acid

C33H47N5O4 — CID 123799939

IUPAC3-[2-(benzylamino)-1-[[1-[3-[ethyl(propyl)amino]propylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-methyl-1H-indole-2-carboxylic acid
SMILESCCCN(CC)CCCNC(=O)C(CC(C)C)NC(C(=O)NCc1ccccc1)c1c(C(=O)O)[nH]c2cc(C)ccc12
InChIInChI=1S/C33H47N5O4/c1-6-17-38(7-2)18-11-16-34-31(39)27(19-22(3)4)37-29(32(40)35-21-24-12-9-8-10-13-24)28-25-15-14-23(5)20-26(25)36-30(28)33(41)42/h8-10,12-15,20,22,27,29,36-37H,6-7,11,16-19,21H2,1-5H3,(H,34,39)(H,35,40)(H,41,42)
InChIKeyCHTGVCCXRDZBLX-UHFFFAOYSA-N
MW577.77 g/mol
LogP4.77
Rot. Bonds17

About 3-[2-(benzylamino)-1-[[1-[3-[ethyl(propyl)amino]propylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-methyl-1H-indole-2-carboxylic acid

3-[2-(benzylamino)-1-[[1-[3-[ethyl(propyl)amino]propylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-methyl-1H-indole-2-carboxylic acid (PubChem CID 123799939) has the molecular formula C33H47N5O4 and a molecular weight of 577.77 g/mol. Its IUPAC name is 3-[2-(benzylamino)-1-[[1-[3-[ethyl(propyl)amino]propylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-methyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(benzylamino)-1-[[1-[3-[ethyl(propyl)amino]propylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-methyl-1H-indole-2-carboxylic acid
PubChem CID123799939
Molecular FormulaC33H47N5O4
Molecular Weight577.77 g/mol
Exact Mass577.36
IUPAC Name3-[2-(benzylamino)-1-[[1-[3-[ethyl(propyl)amino]propylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-methyl-1H-indole-2-carboxylic acid
SMILESCCCN(CC)CCCNC(=O)C(CC(C)C)NC(C(=O)NCc1ccccc1)c1c(C(=O)O)[nH]c2cc(C)ccc12
InChIInChI=1S/C33H47N5O4/c1-6-17-38(7-2)18-11-16-34-31(39)27(19-22(3)4)37-29(32(40)35-21-24-12-9-8-10-13-24)28-25-15-14-23(5)20-26(25)36-30(28)33(41)42/h8-10,12-15,20,22,27,29,36-37H,6-7,11,16-19,21H2,1-5H3,(H,34,39)(H,35,40)(H,41,42)
InChIKeyCHTGVCCXRDZBLX-UHFFFAOYSA-N
XLogP4.77
TPSA126.56 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.77
LogP ≤ 54.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzylamino)-1-[[1-[3-[ethyl(propyl)amino]propylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-methyl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-(benzylamino)-1-[[1-[3-[ethyl(propyl)amino]propylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-methyl-1H-indole-2-carboxylic acid (CID 123799939) is 3-[2-(benzylamino)-1-[[1-[3-[ethyl(propyl)amino]propylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-methyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(benzylamino)-1-[[1-[3-[ethyl(propyl)amino]propylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-methyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-(benzylamino)-1-[[1-[3-[ethyl(propyl)amino]propylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-methyl-1H-indole-2-carboxylic acid is CCCN(CC)CCCNC(=O)C(CC(C)C)NC(C(=O)NCc1ccccc1)c1c(C(=O)O)[nH]c2cc(C)ccc12.
What is the InChIKey of 3-[2-(benzylamino)-1-[[1-[3-[ethyl(propyl)amino]propylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-methyl-1H-indole-2-carboxylic acid?
The InChIKey is CHTGVCCXRDZBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N5O4/c1-6-17-38(7-2)18-11-16-34-31(39)27(19-22(3)4)37-29(32(40)35-21-24-12-9-8-10-13-24)28-25-15-14-23(5)20-26(25)36-30(28)33(41)42/h8-10,12-15,20,22,27,29,36-37H,6-7,11,16-19,21H2,1-5H3,(H,34,39)(H,35,40)(H,41,42).
What are the key properties of 3-[2-(benzylamino)-1-[[1-[3-[ethyl(propyl)amino]propylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-methyl-1H-indole-2-carboxylic acid?
3-[2-(benzylamino)-1-[[1-[3-[ethyl(propyl)amino]propylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-methyl-1H-indole-2-carboxylic acid has a molecular weight of 577.77 g/mol, XLogP of 4.77, 17 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzylamino)-1-[[1-[3-[ethyl(propyl)amino]propylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-methyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 123799939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).