N-[(2S,3R,4R)-3-methoxy-2-methyl-17-oxo-30-oxa-1,8,18-triazaoctacyclo[13.12.2.12,6.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-4-yl]-N-methylbenzamide

C36H32N4O4 — CID 143686452

IUPACN-[(2S,3R,4R)-3-methoxy-2-methyl-17-oxo-30-oxa-1,8,18-triazaoctacyclo[13.12.2.12,6.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-4-yl]-N-methylbenzamide
SMILESCO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)CC2Cn3c4ccccc4c4c5c(c6c7ccccc7n(c6c43)[C@@]1(C)O2)CNC5=O
InChIInChI=1S/C36H32N4O4/c1-36-33(43-3)27(38(2)35(42)20-11-5-4-6-12-20)17-21(44-36)19-39-25-15-9-7-13-22(25)29-30-24(18-37-34(30)41)28-23-14-8-10-16-26(23)40(36)32(28)31(29)39/h4-16,21,27,33H,17-19H2,1-3H3,(H,37,41)/t21?,27-,33-,36+/m1/s1
InChIKeyNYURRYSNAWOKFP-OVNOADOCSA-N
MW584.68 g/mol
LogP5.78
Rot. Bonds3

About N-[(2S,3R,4R)-3-methoxy-2-methyl-17-oxo-30-oxa-1,8,18-triazaoctacyclo[13.12.2.12,6.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-4-yl]-N-methylbenzamide

N-[(2S,3R,4R)-3-methoxy-2-methyl-17-oxo-30-oxa-1,8,18-triazaoctacyclo[13.12.2.12,6.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-4-yl]-N-methylbenzamide (PubChem CID 143686452) has the molecular formula C36H32N4O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is N-[(2S,3R,4R)-3-methoxy-2-methyl-17-oxo-30-oxa-1,8,18-triazaoctacyclo[13.12.2.12,6.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-4-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(2S,3R,4R)-3-methoxy-2-methyl-17-oxo-30-oxa-1,8,18-triazaoctacyclo[13.12.2.12,6.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-4-yl]-N-methylbenzamide
PubChem CID143686452
Molecular FormulaC36H32N4O4
Molecular Weight584.68 g/mol
Exact Mass584.24
IUPAC NameN-[(2S,3R,4R)-3-methoxy-2-methyl-17-oxo-30-oxa-1,8,18-triazaoctacyclo[13.12.2.12,6.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-4-yl]-N-methylbenzamide
SMILESCO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)CC2Cn3c4ccccc4c4c5c(c6c7ccccc7n(c6c43)[C@@]1(C)O2)CNC5=O
InChIInChI=1S/C36H32N4O4/c1-36-33(43-3)27(38(2)35(42)20-11-5-4-6-12-20)17-21(44-36)19-39-25-15-9-7-13-22(25)29-30-24(18-37-34(30)41)28-23-14-8-10-16-26(23)40(36)32(28)31(29)39/h4-16,21,27,33H,17-19H2,1-3H3,(H,37,41)/t21?,27-,33-,36+/m1/s1
InChIKeyNYURRYSNAWOKFP-OVNOADOCSA-N
XLogP5.78
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3R,4R)-3-methoxy-2-methyl-17-oxo-30-oxa-1,8,18-triazaoctacyclo[13.12.2.12,6.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-4-yl]-N-methylbenzamide with MolForge

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Related Compounds

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N-[(2S,3R,4R,6R)-3-methoxy-2,6-dimethyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide
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N-[(2R,6S)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methyl-3-nitrobenzamide
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N-[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methyl-4-(trifluoromethyl)benzamide
CID 162610511
N-[(2S,3S,4R,6S)-3-methoxy-2-methyl-16,18-dioxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide
CID 122173125
N'-hydroxy-N-phenyloctanediamide;N-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide
CID 74538650
2-amino-N-[(2R,6S)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylpropanamide
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N-[(2S,3S,4R,6R)-3-(hydroxymethyl)-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide
CID 70824401
(2R,6S)-4-[ethyl(methyl)amino]-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 10005937
N-(18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl)-N-methylbenzamide
CID 75013479
N-[(2S,3R,4R,6R)-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methyl(1,2,3,4,5,6-13C6)cyclohexatrienecarboxamide
CID 169441786
(2S,3S,4S,6R)-3-methoxy-2,4-dimethyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R)-3-methoxy-2-methyl-17-oxo-30-oxa-1,8,18-triazaoctacyclo[13.12.2.12,6.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-4-yl]-N-methylbenzamide?
The IUPAC name of N-[(2S,3R,4R)-3-methoxy-2-methyl-17-oxo-30-oxa-1,8,18-triazaoctacyclo[13.12.2.12,6.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-4-yl]-N-methylbenzamide (CID 143686452) is N-[(2S,3R,4R)-3-methoxy-2-methyl-17-oxo-30-oxa-1,8,18-triazaoctacyclo[13.12.2.12,6.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-4-yl]-N-methylbenzamide.
What is the SMILES notation for N-[(2S,3R,4R)-3-methoxy-2-methyl-17-oxo-30-oxa-1,8,18-triazaoctacyclo[13.12.2.12,6.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-4-yl]-N-methylbenzamide?
The canonical SMILES for N-[(2S,3R,4R)-3-methoxy-2-methyl-17-oxo-30-oxa-1,8,18-triazaoctacyclo[13.12.2.12,6.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-4-yl]-N-methylbenzamide is CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)CC2Cn3c4ccccc4c4c5c(c6c7ccccc7n(c6c43)[C@@]1(C)O2)CNC5=O.
What is the InChIKey of N-[(2S,3R,4R)-3-methoxy-2-methyl-17-oxo-30-oxa-1,8,18-triazaoctacyclo[13.12.2.12,6.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-4-yl]-N-methylbenzamide?
The InChIKey is NYURRYSNAWOKFP-OVNOADOCSA-N. The full InChI is InChI=1S/C36H32N4O4/c1-36-33(43-3)27(38(2)35(42)20-11-5-4-6-12-20)17-21(44-36)19-39-25-15-9-7-13-22(25)29-30-24(18-37-34(30)41)28-23-14-8-10-16-26(23)40(36)32(28)31(29)39/h4-16,21,27,33H,17-19H2,1-3H3,(H,37,41)/t21?,27-,33-,36+/m1/s1.
What are the key properties of N-[(2S,3R,4R)-3-methoxy-2-methyl-17-oxo-30-oxa-1,8,18-triazaoctacyclo[13.12.2.12,6.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-4-yl]-N-methylbenzamide?
N-[(2S,3R,4R)-3-methoxy-2-methyl-17-oxo-30-oxa-1,8,18-triazaoctacyclo[13.12.2.12,6.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-4-yl]-N-methylbenzamide has a molecular weight of 584.68 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R)-3-methoxy-2-methyl-17-oxo-30-oxa-1,8,18-triazaoctacyclo[13.12.2.12,6.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-4-yl]-N-methylbenzamide is sourced from PubChem (CID 143686452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).