[(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] N-[(2E,5E,7E)-2,8-diamino-5,9-dimethyl-4-oxodeca-2,5,7,9-tetraen-3-yl]carbamate

C23H33N3O3 — CID 169178686

IUPAC[(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] N-[(2E,5E,7E)-2,8-diamino-5,9-dimethyl-4-oxodeca-2,5,7,9-tetraen-3-yl]carbamate
SMILESC=C/C(C)=C(\C=C/C)C(C)OC(=O)N/C(C(=O)/C(C)=C/C=C(/N)C(=C)C)=C(\C)N
InChIInChI=1S/C23H33N3O3/c1-9-11-19(15(5)10-2)18(8)29-23(28)26-21(17(7)24)22(27)16(6)12-13-20(25)14(3)4/h9-13,18H,2-3,24-25H2,1,4-8H3,(H,26,28)/b11-9-,16-12+,19-15+,20-13+,21-17+
InChIKeyLJJROCQHYGKDSJ-ZAOYOQCBSA-N
MW399.54 g/mol
LogP4.30
Rot. Bonds9

About [(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] N-[(2E,5E,7E)-2,8-diamino-5,9-dimethyl-4-oxodeca-2,5,7,9-tetraen-3-yl]carbamate

[(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] N-[(2E,5E,7E)-2,8-diamino-5,9-dimethyl-4-oxodeca-2,5,7,9-tetraen-3-yl]carbamate (PubChem CID 169178686) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is [(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] N-[(2E,5E,7E)-2,8-diamino-5,9-dimethyl-4-oxodeca-2,5,7,9-tetraen-3-yl]carbamate.

Molecular Properties

Compound Name[(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] N-[(2E,5E,7E)-2,8-diamino-5,9-dimethyl-4-oxodeca-2,5,7,9-tetraen-3-yl]carbamate
PubChem CID169178686
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name[(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] N-[(2E,5E,7E)-2,8-diamino-5,9-dimethyl-4-oxodeca-2,5,7,9-tetraen-3-yl]carbamate
SMILESC=C/C(C)=C(\C=C/C)C(C)OC(=O)N/C(C(=O)/C(C)=C/C=C(/N)C(=C)C)=C(\C)N
InChIInChI=1S/C23H33N3O3/c1-9-11-19(15(5)10-2)18(8)29-23(28)26-21(17(7)24)22(27)16(6)12-13-20(25)14(3)4/h9-13,18H,2-3,24-25H2,1,4-8H3,(H,26,28)/b11-9-,16-12+,19-15+,20-13+,21-17+
InChIKeyLJJROCQHYGKDSJ-ZAOYOQCBSA-N
XLogP4.30
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] N-[(2E,5E,7E)-2,8-diamino-5,9-dimethyl-4-oxodeca-2,5,7,9-tetraen-3-yl]carbamate?
The IUPAC name of [(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] N-[(2E,5E,7E)-2,8-diamino-5,9-dimethyl-4-oxodeca-2,5,7,9-tetraen-3-yl]carbamate (CID 169178686) is [(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] N-[(2E,5E,7E)-2,8-diamino-5,9-dimethyl-4-oxodeca-2,5,7,9-tetraen-3-yl]carbamate.
What is the SMILES notation for [(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] N-[(2E,5E,7E)-2,8-diamino-5,9-dimethyl-4-oxodeca-2,5,7,9-tetraen-3-yl]carbamate?
The canonical SMILES for [(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] N-[(2E,5E,7E)-2,8-diamino-5,9-dimethyl-4-oxodeca-2,5,7,9-tetraen-3-yl]carbamate is C=C/C(C)=C(\C=C/C)C(C)OC(=O)N/C(C(=O)/C(C)=C/C=C(/N)C(=C)C)=C(\C)N.
What is the InChIKey of [(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] N-[(2E,5E,7E)-2,8-diamino-5,9-dimethyl-4-oxodeca-2,5,7,9-tetraen-3-yl]carbamate?
The InChIKey is LJJROCQHYGKDSJ-ZAOYOQCBSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-9-11-19(15(5)10-2)18(8)29-23(28)26-21(17(7)24)22(27)16(6)12-13-20(25)14(3)4/h9-13,18H,2-3,24-25H2,1,4-8H3,(H,26,28)/b11-9-,16-12+,19-15+,20-13+,21-17+.
What are the key properties of [(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] N-[(2E,5E,7E)-2,8-diamino-5,9-dimethyl-4-oxodeca-2,5,7,9-tetraen-3-yl]carbamate?
[(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] N-[(2E,5E,7E)-2,8-diamino-5,9-dimethyl-4-oxodeca-2,5,7,9-tetraen-3-yl]carbamate has a molecular weight of 399.54 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] N-[(2E,5E,7E)-2,8-diamino-5,9-dimethyl-4-oxodeca-2,5,7,9-tetraen-3-yl]carbamate is sourced from PubChem (CID 169178686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).