(3S,5R,8R)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-(3-methylbutyl)-7,10-dioxo-22-phenyl-2,11-dioxa-21-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide

C42H50N2O6 — CID 123951344

IUPAC(3S,5R,8R)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-(3-methylbutyl)-7,10-dioxo-22-phenyl-2,11-dioxa-21-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CC1C(=O)[C@H](CCC(C)C)CC(=O)OCCCCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(C)=O
InChIInChI=1S/C42H50N2O6/c1-5-31-25-42(31,27(4)45)44-41(48)34-23-32-22-33(34)40(47)30(17-15-26(2)3)21-39(46)49-19-11-7-8-12-28-16-18-36-35(20-28)38(50-32)24-37(43-36)29-13-9-6-10-14-29/h5-6,9-10,13-14,16,18,20,24,26,30-34H,1,7-8,11-12,15,17,19,21-23,25H2,2-4H3,(H,44,48)/t30-,31-,32+,33?,34-,42+/m1/s1
InChIKeyFAVAKIXLQZBNCT-LOGHWPSXSA-N
MW678.87 g/mol
LogP7.61
Rot. Bonds8

About (3S,5R,8R)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-(3-methylbutyl)-7,10-dioxo-22-phenyl-2,11-dioxa-21-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide

(3S,5R,8R)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-(3-methylbutyl)-7,10-dioxo-22-phenyl-2,11-dioxa-21-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide (PubChem CID 123951344) has the molecular formula C42H50N2O6 and a molecular weight of 678.87 g/mol. Its IUPAC name is (3S,5R,8R)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-(3-methylbutyl)-7,10-dioxo-22-phenyl-2,11-dioxa-21-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide.

Molecular Properties

Compound Name(3S,5R,8R)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-(3-methylbutyl)-7,10-dioxo-22-phenyl-2,11-dioxa-21-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
PubChem CID123951344
Molecular FormulaC42H50N2O6
Molecular Weight678.87 g/mol
Exact Mass678.37
IUPAC Name(3S,5R,8R)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-(3-methylbutyl)-7,10-dioxo-22-phenyl-2,11-dioxa-21-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CC1C(=O)[C@H](CCC(C)C)CC(=O)OCCCCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(C)=O
InChIInChI=1S/C42H50N2O6/c1-5-31-25-42(31,27(4)45)44-41(48)34-23-32-22-33(34)40(47)30(17-15-26(2)3)21-39(46)49-19-11-7-8-12-28-16-18-36-35(20-28)38(50-32)24-37(43-36)29-13-9-6-10-14-29/h5-6,9-10,13-14,16,18,20,24,26,30-34H,1,7-8,11-12,15,17,19,21-23,25H2,2-4H3,(H,44,48)/t30-,31-,32+,33?,34-,42+/m1/s1
InChIKeyFAVAKIXLQZBNCT-LOGHWPSXSA-N
XLogP7.61
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.87
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,5R,8R)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-(3-methylbutyl)-7,10-dioxo-22-phenyl-2,11-dioxa-21-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-(3-methylbutyl)-7,10-dioxo-22-phenyl-2,11-dioxa-21-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?
The IUPAC name of (3S,5R,8R)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-(3-methylbutyl)-7,10-dioxo-22-phenyl-2,11-dioxa-21-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide (CID 123951344) is (3S,5R,8R)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-(3-methylbutyl)-7,10-dioxo-22-phenyl-2,11-dioxa-21-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide.
What is the SMILES notation for (3S,5R,8R)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-(3-methylbutyl)-7,10-dioxo-22-phenyl-2,11-dioxa-21-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?
The canonical SMILES for (3S,5R,8R)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-(3-methylbutyl)-7,10-dioxo-22-phenyl-2,11-dioxa-21-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CC1C(=O)[C@H](CCC(C)C)CC(=O)OCCCCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(C)=O.
What is the InChIKey of (3S,5R,8R)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-(3-methylbutyl)-7,10-dioxo-22-phenyl-2,11-dioxa-21-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?
The InChIKey is FAVAKIXLQZBNCT-LOGHWPSXSA-N. The full InChI is InChI=1S/C42H50N2O6/c1-5-31-25-42(31,27(4)45)44-41(48)34-23-32-22-33(34)40(47)30(17-15-26(2)3)21-39(46)49-19-11-7-8-12-28-16-18-36-35(20-28)38(50-32)24-37(43-36)29-13-9-6-10-14-29/h5-6,9-10,13-14,16,18,20,24,26,30-34H,1,7-8,11-12,15,17,19,21-23,25H2,2-4H3,(H,44,48)/t30-,31-,32+,33?,34-,42+/m1/s1.
What are the key properties of (3S,5R,8R)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-(3-methylbutyl)-7,10-dioxo-22-phenyl-2,11-dioxa-21-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide?
(3S,5R,8R)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-(3-methylbutyl)-7,10-dioxo-22-phenyl-2,11-dioxa-21-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide has a molecular weight of 678.87 g/mol, XLogP of 7.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R)-N-[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]-8-(3-methylbutyl)-7,10-dioxo-22-phenyl-2,11-dioxa-21-azatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide is sourced from PubChem (CID 123951344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).