(2S)-3-methyl-2-[[4-[2-methylbutyl-[4-[[4-(2-methylpropylamino)benzoyl]-(naphthalen-2-ylmethyl)amino]benzoyl]amino]benzoyl]amino]pentanoic acid

C47H54N4O5 — CID 171357483

IUPAC(2S)-3-methyl-2-[[4-[2-methylbutyl-[4-[[4-(2-methylpropylamino)benzoyl]-(naphthalen-2-ylmethyl)amino]benzoyl]amino]benzoyl]amino]pentanoic acid
SMILESCCC(C)CN(C(=O)c1ccc(N(Cc2ccc3ccccc3c2)C(=O)c2ccc(NCC(C)C)cc2)cc1)c1ccc(C(=O)N[C@H](C(=O)O)C(C)CC)cc1
InChIInChI=1S/C47H54N4O5/c1-7-32(5)29-50(41-23-17-36(18-24-41)44(52)49-43(47(55)56)33(6)8-2)45(53)38-19-25-42(26-20-38)51(30-34-13-14-35-11-9-10-12-39(35)27-34)46(54)37-15-21-40(22-16-37)48-28-31(3)4/h9-27,31-33,43,48H,7-8,28-30H2,1-6H3,(H,49,52)(H,55,56)/t32?,33?,43-/m0/s1
InChIKeyHXYKPFOMUYIRKH-YOTOZBBHSA-N
MW754.97 g/mol
LogP9.68
Rot. Bonds17

About (2S)-3-methyl-2-[[4-[2-methylbutyl-[4-[[4-(2-methylpropylamino)benzoyl]-(naphthalen-2-ylmethyl)amino]benzoyl]amino]benzoyl]amino]pentanoic acid

(2S)-3-methyl-2-[[4-[2-methylbutyl-[4-[[4-(2-methylpropylamino)benzoyl]-(naphthalen-2-ylmethyl)amino]benzoyl]amino]benzoyl]amino]pentanoic acid (PubChem CID 171357483) has the molecular formula C47H54N4O5 and a molecular weight of 754.97 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-[2-methylbutyl-[4-[[4-(2-methylpropylamino)benzoyl]-(naphthalen-2-ylmethyl)amino]benzoyl]amino]benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-[2-methylbutyl-[4-[[4-(2-methylpropylamino)benzoyl]-(naphthalen-2-ylmethyl)amino]benzoyl]amino]benzoyl]amino]pentanoic acid
PubChem CID171357483
Molecular FormulaC47H54N4O5
Molecular Weight754.97 g/mol
Exact Mass754.41
IUPAC Name(2S)-3-methyl-2-[[4-[2-methylbutyl-[4-[[4-(2-methylpropylamino)benzoyl]-(naphthalen-2-ylmethyl)amino]benzoyl]amino]benzoyl]amino]pentanoic acid
SMILESCCC(C)CN(C(=O)c1ccc(N(Cc2ccc3ccccc3c2)C(=O)c2ccc(NCC(C)C)cc2)cc1)c1ccc(C(=O)N[C@H](C(=O)O)C(C)CC)cc1
InChIInChI=1S/C47H54N4O5/c1-7-32(5)29-50(41-23-17-36(18-24-41)44(52)49-43(47(55)56)33(6)8-2)45(53)38-19-25-42(26-20-38)51(30-34-13-14-35-11-9-10-12-39(35)27-34)46(54)37-15-21-40(22-16-37)48-28-31(3)4/h9-27,31-33,43,48H,7-8,28-30H2,1-6H3,(H,49,52)(H,55,56)/t32?,33?,43-/m0/s1
InChIKeyHXYKPFOMUYIRKH-YOTOZBBHSA-N
XLogP9.68
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.97
LogP ≤ 59.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-methyl-2-[[4-[2-methylbutyl-[4-[[4-(2-methylpropylamino)benzoyl]-(naphthalen-2-ylmethyl)amino]benzoyl]amino]benzoyl]amino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[4-[2-methylbutyl-[4-[[4-(2-methylpropylamino)benzoyl]-(naphthalen-2-ylmethyl)amino]benzoyl]amino]benzoyl]amino]pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[4-[2-methylbutyl-[4-[[4-(2-methylpropylamino)benzoyl]-(naphthalen-2-ylmethyl)amino]benzoyl]amino]benzoyl]amino]pentanoic acid (CID 171357483) is (2S)-3-methyl-2-[[4-[2-methylbutyl-[4-[[4-(2-methylpropylamino)benzoyl]-(naphthalen-2-ylmethyl)amino]benzoyl]amino]benzoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[4-[2-methylbutyl-[4-[[4-(2-methylpropylamino)benzoyl]-(naphthalen-2-ylmethyl)amino]benzoyl]amino]benzoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[4-[2-methylbutyl-[4-[[4-(2-methylpropylamino)benzoyl]-(naphthalen-2-ylmethyl)amino]benzoyl]amino]benzoyl]amino]pentanoic acid is CCC(C)CN(C(=O)c1ccc(N(Cc2ccc3ccccc3c2)C(=O)c2ccc(NCC(C)C)cc2)cc1)c1ccc(C(=O)N[C@H](C(=O)O)C(C)CC)cc1.
What is the InChIKey of (2S)-3-methyl-2-[[4-[2-methylbutyl-[4-[[4-(2-methylpropylamino)benzoyl]-(naphthalen-2-ylmethyl)amino]benzoyl]amino]benzoyl]amino]pentanoic acid?
The InChIKey is HXYKPFOMUYIRKH-YOTOZBBHSA-N. The full InChI is InChI=1S/C47H54N4O5/c1-7-32(5)29-50(41-23-17-36(18-24-41)44(52)49-43(47(55)56)33(6)8-2)45(53)38-19-25-42(26-20-38)51(30-34-13-14-35-11-9-10-12-39(35)27-34)46(54)37-15-21-40(22-16-37)48-28-31(3)4/h9-27,31-33,43,48H,7-8,28-30H2,1-6H3,(H,49,52)(H,55,56)/t32?,33?,43-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-[2-methylbutyl-[4-[[4-(2-methylpropylamino)benzoyl]-(naphthalen-2-ylmethyl)amino]benzoyl]amino]benzoyl]amino]pentanoic acid?
(2S)-3-methyl-2-[[4-[2-methylbutyl-[4-[[4-(2-methylpropylamino)benzoyl]-(naphthalen-2-ylmethyl)amino]benzoyl]amino]benzoyl]amino]pentanoic acid has a molecular weight of 754.97 g/mol, XLogP of 9.68, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-[2-methylbutyl-[4-[[4-(2-methylpropylamino)benzoyl]-(naphthalen-2-ylmethyl)amino]benzoyl]amino]benzoyl]amino]pentanoic acid is sourced from PubChem (CID 171357483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).