(4S,7S,14Z)-6-[(1S)-1-(3-methoxyphenyl)ethyl]-4-methyl-7-propan-2-yl-1,12-dioxa-3,6,9-triazacyclohexadec-14-ene-2,5,8,11-tetrone

C24H33N3O7 — CID 101233842

IUPAC(4S,7S,14Z)-6-[(1S)-1-(3-methoxyphenyl)ethyl]-4-methyl-7-propan-2-yl-1,12-dioxa-3,6,9-triazacyclohexadec-14-ene-2,5,8,11-tetrone
SMILESCOc1cccc([C@H](C)N2C(=O)[C@H](C)NC(=O)OC/C=C\COC(=O)CNC(=O)[C@@H]2C(C)C)c1
InChIInChI=1S/C24H33N3O7/c1-15(2)21-22(29)25-14-20(28)33-11-6-7-12-34-24(31)26-16(3)23(30)27(21)17(4)18-9-8-10-19(13-18)32-5/h6-10,13,15-17,21H,11-12,14H2,1-5H3,(H,25,29)(H,26,31)/b7-6-/t16-,17-,21-/m0/s1
InChIKeyJMAOYWCDLQLPFU-RRXZQZRWSA-N
MW475.54 g/mol
LogP1.95
Rot. Bonds4

About (4S,7S,14Z)-6-[(1S)-1-(3-methoxyphenyl)ethyl]-4-methyl-7-propan-2-yl-1,12-dioxa-3,6,9-triazacyclohexadec-14-ene-2,5,8,11-tetrone

(4S,7S,14Z)-6-[(1S)-1-(3-methoxyphenyl)ethyl]-4-methyl-7-propan-2-yl-1,12-dioxa-3,6,9-triazacyclohexadec-14-ene-2,5,8,11-tetrone (PubChem CID 101233842) has the molecular formula C24H33N3O7 and a molecular weight of 475.54 g/mol. Its IUPAC name is (4S,7S,14Z)-6-[(1S)-1-(3-methoxyphenyl)ethyl]-4-methyl-7-propan-2-yl-1,12-dioxa-3,6,9-triazacyclohexadec-14-ene-2,5,8,11-tetrone.

Molecular Properties

Compound Name(4S,7S,14Z)-6-[(1S)-1-(3-methoxyphenyl)ethyl]-4-methyl-7-propan-2-yl-1,12-dioxa-3,6,9-triazacyclohexadec-14-ene-2,5,8,11-tetrone
PubChem CID101233842
Molecular FormulaC24H33N3O7
Molecular Weight475.54 g/mol
Exact Mass475.23
IUPAC Name(4S,7S,14Z)-6-[(1S)-1-(3-methoxyphenyl)ethyl]-4-methyl-7-propan-2-yl-1,12-dioxa-3,6,9-triazacyclohexadec-14-ene-2,5,8,11-tetrone
SMILESCOc1cccc([C@H](C)N2C(=O)[C@H](C)NC(=O)OC/C=C\COC(=O)CNC(=O)[C@@H]2C(C)C)c1
InChIInChI=1S/C24H33N3O7/c1-15(2)21-22(29)25-14-20(28)33-11-6-7-12-34-24(31)26-16(3)23(30)27(21)17(4)18-9-8-10-19(13-18)32-5/h6-10,13,15-17,21H,11-12,14H2,1-5H3,(H,25,29)(H,26,31)/b7-6-/t16-,17-,21-/m0/s1
InChIKeyJMAOYWCDLQLPFU-RRXZQZRWSA-N
XLogP1.95
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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N(Me2)Val-D-Val-N(Me)Ser(Me)-N(Me)Leu-N(Me)Thr(1)-N(Me)Ser(Me)-N(Me)Ile-Ala-N(Me)Leu-Tyr(Me)-D-N(Me)Ala-(1)
CID 145967107
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Frequently Asked Questions

What is the IUPAC name of (4S,7S,14Z)-6-[(1S)-1-(3-methoxyphenyl)ethyl]-4-methyl-7-propan-2-yl-1,12-dioxa-3,6,9-triazacyclohexadec-14-ene-2,5,8,11-tetrone?
The IUPAC name of (4S,7S,14Z)-6-[(1S)-1-(3-methoxyphenyl)ethyl]-4-methyl-7-propan-2-yl-1,12-dioxa-3,6,9-triazacyclohexadec-14-ene-2,5,8,11-tetrone (CID 101233842) is (4S,7S,14Z)-6-[(1S)-1-(3-methoxyphenyl)ethyl]-4-methyl-7-propan-2-yl-1,12-dioxa-3,6,9-triazacyclohexadec-14-ene-2,5,8,11-tetrone.
What is the SMILES notation for (4S,7S,14Z)-6-[(1S)-1-(3-methoxyphenyl)ethyl]-4-methyl-7-propan-2-yl-1,12-dioxa-3,6,9-triazacyclohexadec-14-ene-2,5,8,11-tetrone?
The canonical SMILES for (4S,7S,14Z)-6-[(1S)-1-(3-methoxyphenyl)ethyl]-4-methyl-7-propan-2-yl-1,12-dioxa-3,6,9-triazacyclohexadec-14-ene-2,5,8,11-tetrone is COc1cccc([C@H](C)N2C(=O)[C@H](C)NC(=O)OC/C=C\COC(=O)CNC(=O)[C@@H]2C(C)C)c1.
What is the InChIKey of (4S,7S,14Z)-6-[(1S)-1-(3-methoxyphenyl)ethyl]-4-methyl-7-propan-2-yl-1,12-dioxa-3,6,9-triazacyclohexadec-14-ene-2,5,8,11-tetrone?
The InChIKey is JMAOYWCDLQLPFU-RRXZQZRWSA-N. The full InChI is InChI=1S/C24H33N3O7/c1-15(2)21-22(29)25-14-20(28)33-11-6-7-12-34-24(31)26-16(3)23(30)27(21)17(4)18-9-8-10-19(13-18)32-5/h6-10,13,15-17,21H,11-12,14H2,1-5H3,(H,25,29)(H,26,31)/b7-6-/t16-,17-,21-/m0/s1.
What are the key properties of (4S,7S,14Z)-6-[(1S)-1-(3-methoxyphenyl)ethyl]-4-methyl-7-propan-2-yl-1,12-dioxa-3,6,9-triazacyclohexadec-14-ene-2,5,8,11-tetrone?
(4S,7S,14Z)-6-[(1S)-1-(3-methoxyphenyl)ethyl]-4-methyl-7-propan-2-yl-1,12-dioxa-3,6,9-triazacyclohexadec-14-ene-2,5,8,11-tetrone has a molecular weight of 475.54 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,14Z)-6-[(1S)-1-(3-methoxyphenyl)ethyl]-4-methyl-7-propan-2-yl-1,12-dioxa-3,6,9-triazacyclohexadec-14-ene-2,5,8,11-tetrone is sourced from PubChem (CID 101233842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).