(2S,5Z,7Z)-2-(3-aminopropanoylamino)-N-(2,2-diethoxyethyl)-4-methylidene-N-(naphthalen-1-ylmethyl)nona-5,7-dienamide

C30H41N3O4 — CID 166885676

IUPAC(2S,5Z,7Z)-2-(3-aminopropanoylamino)-N-(2,2-diethoxyethyl)-4-methylidene-N-(naphthalen-1-ylmethyl)nona-5,7-dienamide
SMILESC=C(/C=C\C=C/C)C[C@H](NC(=O)CCN)C(=O)N(Cc1cccc2ccccc12)CC(OCC)OCC
InChIInChI=1S/C30H41N3O4/c1-5-8-9-13-23(4)20-27(32-28(34)18-19-31)30(35)33(22-29(36-6-2)37-7-3)21-25-16-12-15-24-14-10-11-17-26(24)25/h5,8-17,27,29H,4,6-7,18-22,31H2,1-3H3,(H,32,34)/b8-5-,13-9-/t27-/m0/s1
InChIKeyCEADYNNDKXANNJ-GRKSXOAISA-N
MW507.68 g/mol
LogP4.48
Rot. Bonds16

About (2S,5Z,7Z)-2-(3-aminopropanoylamino)-N-(2,2-diethoxyethyl)-4-methylidene-N-(naphthalen-1-ylmethyl)nona-5,7-dienamide

(2S,5Z,7Z)-2-(3-aminopropanoylamino)-N-(2,2-diethoxyethyl)-4-methylidene-N-(naphthalen-1-ylmethyl)nona-5,7-dienamide (PubChem CID 166885676) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is (2S,5Z,7Z)-2-(3-aminopropanoylamino)-N-(2,2-diethoxyethyl)-4-methylidene-N-(naphthalen-1-ylmethyl)nona-5,7-dienamide.

Molecular Properties

Compound Name(2S,5Z,7Z)-2-(3-aminopropanoylamino)-N-(2,2-diethoxyethyl)-4-methylidene-N-(naphthalen-1-ylmethyl)nona-5,7-dienamide
PubChem CID166885676
Molecular FormulaC30H41N3O4
Molecular Weight507.68 g/mol
Exact Mass507.31
IUPAC Name(2S,5Z,7Z)-2-(3-aminopropanoylamino)-N-(2,2-diethoxyethyl)-4-methylidene-N-(naphthalen-1-ylmethyl)nona-5,7-dienamide
SMILESC=C(/C=C\C=C/C)C[C@H](NC(=O)CCN)C(=O)N(Cc1cccc2ccccc12)CC(OCC)OCC
InChIInChI=1S/C30H41N3O4/c1-5-8-9-13-23(4)20-27(32-28(34)18-19-31)30(35)33(22-29(36-6-2)37-7-3)21-25-16-12-15-24-14-10-11-17-26(24)25/h5,8-17,27,29H,4,6-7,18-22,31H2,1-3H3,(H,32,34)/b8-5-,13-9-/t27-/m0/s1
InChIKeyCEADYNNDKXANNJ-GRKSXOAISA-N
XLogP4.48
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5Z,7Z)-2-(3-aminopropanoylamino)-N-(2,2-diethoxyethyl)-4-methylidene-N-(naphthalen-1-ylmethyl)nona-5,7-dienamide?
The IUPAC name of (2S,5Z,7Z)-2-(3-aminopropanoylamino)-N-(2,2-diethoxyethyl)-4-methylidene-N-(naphthalen-1-ylmethyl)nona-5,7-dienamide (CID 166885676) is (2S,5Z,7Z)-2-(3-aminopropanoylamino)-N-(2,2-diethoxyethyl)-4-methylidene-N-(naphthalen-1-ylmethyl)nona-5,7-dienamide.
What is the SMILES notation for (2S,5Z,7Z)-2-(3-aminopropanoylamino)-N-(2,2-diethoxyethyl)-4-methylidene-N-(naphthalen-1-ylmethyl)nona-5,7-dienamide?
The canonical SMILES for (2S,5Z,7Z)-2-(3-aminopropanoylamino)-N-(2,2-diethoxyethyl)-4-methylidene-N-(naphthalen-1-ylmethyl)nona-5,7-dienamide is C=C(/C=C\C=C/C)C[C@H](NC(=O)CCN)C(=O)N(Cc1cccc2ccccc12)CC(OCC)OCC.
What is the InChIKey of (2S,5Z,7Z)-2-(3-aminopropanoylamino)-N-(2,2-diethoxyethyl)-4-methylidene-N-(naphthalen-1-ylmethyl)nona-5,7-dienamide?
The InChIKey is CEADYNNDKXANNJ-GRKSXOAISA-N. The full InChI is InChI=1S/C30H41N3O4/c1-5-8-9-13-23(4)20-27(32-28(34)18-19-31)30(35)33(22-29(36-6-2)37-7-3)21-25-16-12-15-24-14-10-11-17-26(24)25/h5,8-17,27,29H,4,6-7,18-22,31H2,1-3H3,(H,32,34)/b8-5-,13-9-/t27-/m0/s1.
What are the key properties of (2S,5Z,7Z)-2-(3-aminopropanoylamino)-N-(2,2-diethoxyethyl)-4-methylidene-N-(naphthalen-1-ylmethyl)nona-5,7-dienamide?
(2S,5Z,7Z)-2-(3-aminopropanoylamino)-N-(2,2-diethoxyethyl)-4-methylidene-N-(naphthalen-1-ylmethyl)nona-5,7-dienamide has a molecular weight of 507.68 g/mol, XLogP of 4.48, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5Z,7Z)-2-(3-aminopropanoylamino)-N-(2,2-diethoxyethyl)-4-methylidene-N-(naphthalen-1-ylmethyl)nona-5,7-dienamide is sourced from PubChem (CID 166885676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).