methyl (3S,9S,12S,16E)-3-methyl-6,9-bis(2-methylpropyl)-4,7,10-trioxo-1,14-dioxa-5,8-diazacyclooctadec-16-ene-12-carboxylate

C25H42N2O7 — CID 161437664

IUPACmethyl (3S,9S,12S,16E)-3-methyl-6,9-bis(2-methylpropyl)-4,7,10-trioxo-1,14-dioxa-5,8-diazacyclooctadec-16-ene-12-carboxylate
SMILESCOC(=O)[C@@H]1COC/C=C/COC[C@H](C)C(=O)NC(CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C1
InChIInChI=1S/C25H42N2O7/c1-16(2)11-20-22(28)13-19(25(31)32-6)15-34-10-8-7-9-33-14-18(5)23(29)27-21(12-17(3)4)24(30)26-20/h7-8,16-21H,9-15H2,1-6H3,(H,26,30)(H,27,29)/b8-7+/t18-,19-,20-,21?/m0/s1
InChIKeyVYWBREOBLRNVKQ-ADNFZPPSSA-N
MW482.62 g/mol
LogP2.04
Rot. Bonds5

About methyl (3S,9S,12S,16E)-3-methyl-6,9-bis(2-methylpropyl)-4,7,10-trioxo-1,14-dioxa-5,8-diazacyclooctadec-16-ene-12-carboxylate

methyl (3S,9S,12S,16E)-3-methyl-6,9-bis(2-methylpropyl)-4,7,10-trioxo-1,14-dioxa-5,8-diazacyclooctadec-16-ene-12-carboxylate (PubChem CID 161437664) has the molecular formula C25H42N2O7 and a molecular weight of 482.62 g/mol. Its IUPAC name is methyl (3S,9S,12S,16E)-3-methyl-6,9-bis(2-methylpropyl)-4,7,10-trioxo-1,14-dioxa-5,8-diazacyclooctadec-16-ene-12-carboxylate.

Molecular Properties

Compound Namemethyl (3S,9S,12S,16E)-3-methyl-6,9-bis(2-methylpropyl)-4,7,10-trioxo-1,14-dioxa-5,8-diazacyclooctadec-16-ene-12-carboxylate
PubChem CID161437664
Molecular FormulaC25H42N2O7
Molecular Weight482.62 g/mol
Exact Mass482.30
IUPAC Namemethyl (3S,9S,12S,16E)-3-methyl-6,9-bis(2-methylpropyl)-4,7,10-trioxo-1,14-dioxa-5,8-diazacyclooctadec-16-ene-12-carboxylate
SMILESCOC(=O)[C@@H]1COC/C=C/COC[C@H](C)C(=O)NC(CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C1
InChIInChI=1S/C25H42N2O7/c1-16(2)11-20-22(28)13-19(25(31)32-6)15-34-10-8-7-9-33-14-18(5)23(29)27-21(12-17(3)4)24(30)26-20/h7-8,16-21H,9-15H2,1-6H3,(H,26,30)(H,27,29)/b8-7+/t18-,19-,20-,21?/m0/s1
InChIKeyVYWBREOBLRNVKQ-ADNFZPPSSA-N
XLogP2.04
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3S,9S,12S,16E)-3-methyl-6,9-bis(2-methylpropyl)-4,7,10-trioxo-1,14-dioxa-5,8-diazacyclooctadec-16-ene-12-carboxylate with MolForge

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Related Compounds

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CID 66806861
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CID 15226952
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Frequently Asked Questions

What is the IUPAC name of methyl (3S,9S,12S,16E)-3-methyl-6,9-bis(2-methylpropyl)-4,7,10-trioxo-1,14-dioxa-5,8-diazacyclooctadec-16-ene-12-carboxylate?
The IUPAC name of methyl (3S,9S,12S,16E)-3-methyl-6,9-bis(2-methylpropyl)-4,7,10-trioxo-1,14-dioxa-5,8-diazacyclooctadec-16-ene-12-carboxylate (CID 161437664) is methyl (3S,9S,12S,16E)-3-methyl-6,9-bis(2-methylpropyl)-4,7,10-trioxo-1,14-dioxa-5,8-diazacyclooctadec-16-ene-12-carboxylate.
What is the SMILES notation for methyl (3S,9S,12S,16E)-3-methyl-6,9-bis(2-methylpropyl)-4,7,10-trioxo-1,14-dioxa-5,8-diazacyclooctadec-16-ene-12-carboxylate?
The canonical SMILES for methyl (3S,9S,12S,16E)-3-methyl-6,9-bis(2-methylpropyl)-4,7,10-trioxo-1,14-dioxa-5,8-diazacyclooctadec-16-ene-12-carboxylate is COC(=O)[C@@H]1COC/C=C/COC[C@H](C)C(=O)NC(CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C1.
What is the InChIKey of methyl (3S,9S,12S,16E)-3-methyl-6,9-bis(2-methylpropyl)-4,7,10-trioxo-1,14-dioxa-5,8-diazacyclooctadec-16-ene-12-carboxylate?
The InChIKey is VYWBREOBLRNVKQ-ADNFZPPSSA-N. The full InChI is InChI=1S/C25H42N2O7/c1-16(2)11-20-22(28)13-19(25(31)32-6)15-34-10-8-7-9-33-14-18(5)23(29)27-21(12-17(3)4)24(30)26-20/h7-8,16-21H,9-15H2,1-6H3,(H,26,30)(H,27,29)/b8-7+/t18-,19-,20-,21?/m0/s1.
What are the key properties of methyl (3S,9S,12S,16E)-3-methyl-6,9-bis(2-methylpropyl)-4,7,10-trioxo-1,14-dioxa-5,8-diazacyclooctadec-16-ene-12-carboxylate?
methyl (3S,9S,12S,16E)-3-methyl-6,9-bis(2-methylpropyl)-4,7,10-trioxo-1,14-dioxa-5,8-diazacyclooctadec-16-ene-12-carboxylate has a molecular weight of 482.62 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,9S,12S,16E)-3-methyl-6,9-bis(2-methylpropyl)-4,7,10-trioxo-1,14-dioxa-5,8-diazacyclooctadec-16-ene-12-carboxylate is sourced from PubChem (CID 161437664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).