(2S,3R)-5-methyl-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid

C35H39N3O5 — CID 44572042

IUPAC(2S,3R)-5-methyl-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@@H](CC(C)C)OCc2ccccc2)c(C)c1
InChIInChI=1S/C35H39N3O5/c1-21(2)15-30(43-20-25-11-7-6-8-12-25)32(34(40)41)37-33(39)28-18-26-13-9-10-14-27(26)19-29(28)36-35(42)38-31-23(4)16-22(3)17-24(31)5/h6-14,16-19,21,30,32H,15,20H2,1-5H3,(H,37,39)(H,40,41)(H2,36,38,42)/t30-,32+/m1/s1
InChIKeyQJRLNLGIDHDESH-BHYZAODMSA-N
MW581.71 g/mol
LogP7.22
Rot. Bonds11

About (2S,3R)-5-methyl-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid

(2S,3R)-5-methyl-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid (PubChem CID 44572042) has the molecular formula C35H39N3O5 and a molecular weight of 581.71 g/mol. Its IUPAC name is (2S,3R)-5-methyl-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S,3R)-5-methyl-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid
PubChem CID44572042
Molecular FormulaC35H39N3O5
Molecular Weight581.71 g/mol
Exact Mass581.29
IUPAC Name(2S,3R)-5-methyl-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@@H](CC(C)C)OCc2ccccc2)c(C)c1
InChIInChI=1S/C35H39N3O5/c1-21(2)15-30(43-20-25-11-7-6-8-12-25)32(34(40)41)37-33(39)28-18-26-13-9-10-14-27(26)19-29(28)36-35(42)38-31-23(4)16-22(3)17-24(31)5/h6-14,16-19,21,30,32H,15,20H2,1-5H3,(H,37,39)(H,40,41)(H2,36,38,42)/t30-,32+/m1/s1
InChIKeyQJRLNLGIDHDESH-BHYZAODMSA-N
XLogP7.22
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.71
LogP ≤ 57.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-methyl-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S,3R)-5-methyl-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid (CID 44572042) is (2S,3R)-5-methyl-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S,3R)-5-methyl-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S,3R)-5-methyl-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid is Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@@H](CC(C)C)OCc2ccccc2)c(C)c1.
What is the InChIKey of (2S,3R)-5-methyl-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid?
The InChIKey is QJRLNLGIDHDESH-BHYZAODMSA-N. The full InChI is InChI=1S/C35H39N3O5/c1-21(2)15-30(43-20-25-11-7-6-8-12-25)32(34(40)41)37-33(39)28-18-26-13-9-10-14-27(26)19-29(28)36-35(42)38-31-23(4)16-22(3)17-24(31)5/h6-14,16-19,21,30,32H,15,20H2,1-5H3,(H,37,39)(H,40,41)(H2,36,38,42)/t30-,32+/m1/s1.
What are the key properties of (2S,3R)-5-methyl-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid?
(2S,3R)-5-methyl-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid has a molecular weight of 581.71 g/mol, XLogP of 7.22, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5-methyl-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 44572042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).