(2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid

C34H37N3O5 — CID 70681605

IUPAC(2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccc2ccccc2c1
InChIInChI=1S/C34H37N3O5/c1-3-22(2)31(35)33(39)36-28-18-16-27(32(38)37-29(34(40)41)17-14-23-9-5-4-6-10-23)20-30(28)42-21-24-13-15-25-11-7-8-12-26(25)19-24/h4-13,15-16,18-20,22,29,31H,3,14,17,21,35H2,1-2H3,(H,36,39)(H,37,38)(H,40,41)/t22-,29-,31-/m0/s1
InChIKeyYLOAWTSSDGFRHS-ACXWPOHUSA-N
MW567.69 g/mol
LogP5.55
Rot. Bonds13

About (2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid

(2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid (PubChem CID 70681605) has the molecular formula C34H37N3O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid
PubChem CID70681605
Molecular FormulaC34H37N3O5
Molecular Weight567.69 g/mol
Exact Mass567.27
IUPAC Name(2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccc2ccccc2c1
InChIInChI=1S/C34H37N3O5/c1-3-22(2)31(35)33(39)36-28-18-16-27(32(38)37-29(34(40)41)17-14-23-9-5-4-6-10-23)20-30(28)42-21-24-13-15-25-11-7-8-12-26(25)19-24/h4-13,15-16,18-20,22,29,31H,3,14,17,21,35H2,1-2H3,(H,36,39)(H,37,38)(H,40,41)/t22-,29-,31-/m0/s1
InChIKeyYLOAWTSSDGFRHS-ACXWPOHUSA-N
XLogP5.55
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid (CID 70681605) is (2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid is CC[C@H](C)[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccc2ccccc2c1.
What is the InChIKey of (2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid?
The InChIKey is YLOAWTSSDGFRHS-ACXWPOHUSA-N. The full InChI is InChI=1S/C34H37N3O5/c1-3-22(2)31(35)33(39)36-28-18-16-27(32(38)37-29(34(40)41)17-14-23-9-5-4-6-10-23)20-30(28)42-21-24-13-15-25-11-7-8-12-26(25)19-24/h4-13,15-16,18-20,22,29,31H,3,14,17,21,35H2,1-2H3,(H,36,39)(H,37,38)(H,40,41)/t22-,29-,31-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid?
(2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid has a molecular weight of 567.69 g/mol, XLogP of 5.55, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 70681605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).