Enkephalin derivative

C30H41N5O7 — CID 10579175

IUPAC(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC1=CC(=CC(=C1C[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)O)N)C)O
InChIInChI=1S/C30H41N5O7/c1-17(2)10-25(30(41)42)35-29(40)24(13-20-8-6-5-7-9-20)34-27(38)16-32-26(37)15-33-28(39)23(31)14-22-18(3)11-21(36)12-19(22)4/h5-9,11-12,17,23-25,36H,10,13-16,31H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/t23-,24-,25-/m0/s1
InChIKeyJVCXXLBLDDZMDG-SDHOMARFSA-N
MW583.70 g/mol
LogP-0.40
Rot. Bonds15

About Enkephalin derivative

Enkephalin derivative (PubChem CID 10579175) has the molecular formula C30H41N5O7 and a molecular weight of 583.70 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound NameEnkephalin derivative
PubChem CID10579175
Molecular FormulaC30H41N5O7
Molecular Weight583.70 g/mol
Exact Mass583.30
IUPAC Name(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC1=CC(=CC(=C1C[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)O)N)C)O
InChIInChI=1S/C30H41N5O7/c1-17(2)10-25(30(41)42)35-29(40)24(13-20-8-6-5-7-9-20)34-27(38)16-32-26(37)15-33-28(39)23(31)14-22-18(3)11-21(36)12-19(22)4/h5-9,11-12,17,23-25,36H,10,13-16,31H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/t23-,24-,25-/m0/s1
InChIKeyJVCXXLBLDDZMDG-SDHOMARFSA-N
XLogP-0.40
TPSA200.00 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity912

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.70
LogP ≤ 5-0.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Enkephalin derivative?
The IUPAC name of Enkephalin derivative (CID 10579175) is (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for Enkephalin derivative?
The canonical SMILES for Enkephalin derivative is CC1=CC(=CC(=C1C[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)O)N)C)O.
What is the InChIKey of Enkephalin derivative?
The InChIKey is JVCXXLBLDDZMDG-SDHOMARFSA-N. The full InChI is InChI=1S/C30H41N5O7/c1-17(2)10-25(30(41)42)35-29(40)24(13-20-8-6-5-7-9-20)34-27(38)16-32-26(37)15-33-28(39)23(31)14-22-18(3)11-21(36)12-19(22)4/h5-9,11-12,17,23-25,36H,10,13-16,31H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/t23-,24-,25-/m0/s1.
What are the key properties of Enkephalin derivative?
Enkephalin derivative has a molecular weight of 583.70 g/mol, XLogP of -0.40, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Enkephalin derivative is sourced from PubChem (CID 10579175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).