ethyl (3R,4R,5S)-4-acetamido-5-[[amino-(cyanoamino)methylidene]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate

C18H29N5O4 — CID 87183061

IUPACethyl (3R,4R,5S)-4-acetamido-5-[[amino-(cyanoamino)methylidene]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](/N=C(\N)NC#N)C1
InChIInChI=1S/C18H29N5O4/c1-5-13(6-2)27-15-9-12(17(25)26-7-3)8-14(16(15)22-11(4)24)23-18(20)21-10-19/h9,13-16H,5-8H2,1-4H3,(H,22,24)(H3,20,21,23)/t14-,15+,16+/m0/s1
InChIKeyWQCZIXWGGOQHTF-ARFHVFGLSA-N
MW379.46 g/mol
LogP0.71
Rot. Bonds8

About ethyl (3R,4R,5S)-4-acetamido-5-[[amino-(cyanoamino)methylidene]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate

ethyl (3R,4R,5S)-4-acetamido-5-[[amino-(cyanoamino)methylidene]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate (PubChem CID 87183061) has the molecular formula C18H29N5O4 and a molecular weight of 379.46 g/mol. Its IUPAC name is ethyl (3R,4R,5S)-4-acetamido-5-[[amino-(cyanoamino)methylidene]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R,5S)-4-acetamido-5-[[amino-(cyanoamino)methylidene]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
PubChem CID87183061
Molecular FormulaC18H29N5O4
Molecular Weight379.46 g/mol
Exact Mass379.22
IUPAC Nameethyl (3R,4R,5S)-4-acetamido-5-[[amino-(cyanoamino)methylidene]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](/N=C(\N)NC#N)C1
InChIInChI=1S/C18H29N5O4/c1-5-13(6-2)27-15-9-12(17(25)26-7-3)8-14(16(15)22-11(4)24)23-18(20)21-10-19/h9,13-16H,5-8H2,1-4H3,(H,22,24)(H3,20,21,23)/t14-,15+,16+/m0/s1
InChIKeyWQCZIXWGGOQHTF-ARFHVFGLSA-N
XLogP0.71
TPSA138.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R,5S)-4-acetamido-5-[[amino-(cyanoamino)methylidene]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate?
The IUPAC name of ethyl (3R,4R,5S)-4-acetamido-5-[[amino-(cyanoamino)methylidene]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate (CID 87183061) is ethyl (3R,4R,5S)-4-acetamido-5-[[amino-(cyanoamino)methylidene]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3R,4R,5S)-4-acetamido-5-[[amino-(cyanoamino)methylidene]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3R,4R,5S)-4-acetamido-5-[[amino-(cyanoamino)methylidene]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate is CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](/N=C(\N)NC#N)C1.
What is the InChIKey of ethyl (3R,4R,5S)-4-acetamido-5-[[amino-(cyanoamino)methylidene]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate?
The InChIKey is WQCZIXWGGOQHTF-ARFHVFGLSA-N. The full InChI is InChI=1S/C18H29N5O4/c1-5-13(6-2)27-15-9-12(17(25)26-7-3)8-14(16(15)22-11(4)24)23-18(20)21-10-19/h9,13-16H,5-8H2,1-4H3,(H,22,24)(H3,20,21,23)/t14-,15+,16+/m0/s1.
What are the key properties of ethyl (3R,4R,5S)-4-acetamido-5-[[amino-(cyanoamino)methylidene]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate?
ethyl (3R,4R,5S)-4-acetamido-5-[[amino-(cyanoamino)methylidene]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 0.71, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R,5S)-4-acetamido-5-[[amino-(cyanoamino)methylidene]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate is sourced from PubChem (CID 87183061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).