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

C38H37N3O5 — CID 70690026

IUPAC(2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid
SMILESN[C@@H](CCc1ccccc1)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccc2ccccc2c1
InChIInChI=1S/C38H37N3O5/c39-32(20-16-26-9-3-1-4-10-26)37(43)40-33-22-19-31(36(42)41-34(38(44)45)21-17-27-11-5-2-6-12-27)24-35(33)46-25-28-15-18-29-13-7-8-14-30(29)23-28/h1-15,18-19,22-24,32,34H,16-17,20-21,25,39H2,(H,40,43)(H,41,42)(H,44,45)/t32-,34-/m0/s1
InChIKeyNYGQCAPKDWNJED-TWJUONSBSA-N
MW615.73 g/mol
LogP6.13
Rot. Bonds14

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

(2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid (PubChem CID 70690026) has the molecular formula C38H37N3O5 and a molecular weight of 615.73 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid
PubChem CID70690026
Molecular FormulaC38H37N3O5
Molecular Weight615.73 g/mol
Exact Mass615.27
IUPAC Name(2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid
SMILESN[C@@H](CCc1ccccc1)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccc2ccccc2c1
InChIInChI=1S/C38H37N3O5/c39-32(20-16-26-9-3-1-4-10-26)37(43)40-33-22-19-31(36(42)41-34(38(44)45)21-17-27-11-5-2-6-12-27)24-35(33)46-25-28-15-18-29-13-7-8-14-30(29)23-28/h1-15,18-19,22-24,32,34H,16-17,20-21,25,39H2,(H,40,43)(H,41,42)(H,44,45)/t32-,34-/m0/s1
InChIKeyNYGQCAPKDWNJED-TWJUONSBSA-N
XLogP6.13
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.73
LogP ≤ 56.13
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)-2-amino-4-phenylbutanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid (CID 70690026) is (2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid is N[C@@H](CCc1ccccc1)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccc2ccccc2c1.
What is the InChIKey of (2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid?
The InChIKey is NYGQCAPKDWNJED-TWJUONSBSA-N. The full InChI is InChI=1S/C38H37N3O5/c39-32(20-16-26-9-3-1-4-10-26)37(43)40-33-22-19-31(36(42)41-34(38(44)45)21-17-27-11-5-2-6-12-27)24-35(33)46-25-28-15-18-29-13-7-8-14-30(29)23-28/h1-15,18-19,22-24,32,34H,16-17,20-21,25,39H2,(H,40,43)(H,41,42)(H,44,45)/t32-,34-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid?
(2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid has a molecular weight of 615.73 g/mol, XLogP of 6.13, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 70690026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).