(11S,14S)-20-methoxy-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide

C33H43N3O9 — CID 155514653

IUPAC(11S,14S)-20-methoxy-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide
SMILESCOC[C@@H]1NC(=O)c2ccc(OC)cc2OCCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIInChI=1S/C33H43N3O9/c1-33(21-45-33)29(37)25(17-22-11-7-6-8-12-22)34-32(40)27-20-43-15-9-4-5-10-16-44-28-18-23(42-3)13-14-24(28)30(38)35-26(19-41-2)31(39)36-27/h6-8,11-14,18,25-27H,4-5,9-10,15-17,19-21H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)/t25-,26-,27-,33+/m0/s1
InChIKeySQLIRFAYHQBBKK-CLFOAKAGSA-N
MW625.72 g/mol
LogP1.98
Rot. Bonds9

About (11S,14S)-20-methoxy-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide

(11S,14S)-20-methoxy-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide (PubChem CID 155514653) has the molecular formula C33H43N3O9 and a molecular weight of 625.72 g/mol. Its IUPAC name is (11S,14S)-20-methoxy-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide.

Molecular Properties

Compound Name(11S,14S)-20-methoxy-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide
PubChem CID155514653
Molecular FormulaC33H43N3O9
Molecular Weight625.72 g/mol
Exact Mass625.30
IUPAC Name(11S,14S)-20-methoxy-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide
SMILESCOC[C@@H]1NC(=O)c2ccc(OC)cc2OCCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIInChI=1S/C33H43N3O9/c1-33(21-45-33)29(37)25(17-22-11-7-6-8-12-22)34-32(40)27-20-43-15-9-4-5-10-16-44-28-18-23(42-3)13-14-24(28)30(38)35-26(19-41-2)31(39)36-27/h6-8,11-14,18,25-27H,4-5,9-10,15-17,19-21H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)/t25-,26-,27-,33+/m0/s1
InChIKeySQLIRFAYHQBBKK-CLFOAKAGSA-N
XLogP1.98
TPSA153.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.72
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11S,14S)-20-methoxy-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide?
The IUPAC name of (11S,14S)-20-methoxy-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide (CID 155514653) is (11S,14S)-20-methoxy-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide.
What is the SMILES notation for (11S,14S)-20-methoxy-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide?
The canonical SMILES for (11S,14S)-20-methoxy-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide is COC[C@@H]1NC(=O)c2ccc(OC)cc2OCCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O.
What is the InChIKey of (11S,14S)-20-methoxy-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide?
The InChIKey is SQLIRFAYHQBBKK-CLFOAKAGSA-N. The full InChI is InChI=1S/C33H43N3O9/c1-33(21-45-33)29(37)25(17-22-11-7-6-8-12-22)34-32(40)27-20-43-15-9-4-5-10-16-44-28-18-23(42-3)13-14-24(28)30(38)35-26(19-41-2)31(39)36-27/h6-8,11-14,18,25-27H,4-5,9-10,15-17,19-21H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)/t25-,26-,27-,33+/m0/s1.
What are the key properties of (11S,14S)-20-methoxy-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide?
(11S,14S)-20-methoxy-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide has a molecular weight of 625.72 g/mol, XLogP of 1.98, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14S)-20-methoxy-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-2,9-dioxa-12,15-diazabicyclo[15.4.0]henicosa-1(17),18,20-triene-11-carboxamide is sourced from PubChem (CID 155514653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).