N-[(18S)-17,18-dimethoxy-18-methyl-5-oxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]-N-methylbenzamide

C35H32N4O4 — CID 143597762

IUPACN-[(18S)-17,18-dimethoxy-18-methyl-5-oxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]-N-methylbenzamide
SMILESCOC1C(N(C)C(=O)c2ccccc2)Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)[C@@]1(C)OC)CNC4=O
InChIInChI=1S/C35H32N4O4/c1-35(43-4)32(42-3)26(37(2)34(41)20-12-6-5-7-13-20)19-38-24-16-10-8-14-21(24)28-29-23(18-36-33(29)40)27-22-15-9-11-17-25(22)39(35)31(27)30(28)38/h5-17,26,32H,18-19H2,1-4H3,(H,36,40)/t26?,32?,35-/m0/s1
InChIKeyCTRGJPSSHRLQDC-ORNNJQRISA-N
MW572.67 g/mol
LogP5.63
Rot. Bonds4

About N-[(18S)-17,18-dimethoxy-18-methyl-5-oxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]-N-methylbenzamide

N-[(18S)-17,18-dimethoxy-18-methyl-5-oxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]-N-methylbenzamide (PubChem CID 143597762) has the molecular formula C35H32N4O4 and a molecular weight of 572.67 g/mol. Its IUPAC name is N-[(18S)-17,18-dimethoxy-18-methyl-5-oxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(18S)-17,18-dimethoxy-18-methyl-5-oxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]-N-methylbenzamide
PubChem CID143597762
Molecular FormulaC35H32N4O4
Molecular Weight572.67 g/mol
Exact Mass572.24
IUPAC NameN-[(18S)-17,18-dimethoxy-18-methyl-5-oxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]-N-methylbenzamide
SMILESCOC1C(N(C)C(=O)c2ccccc2)Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)[C@@]1(C)OC)CNC4=O
InChIInChI=1S/C35H32N4O4/c1-35(43-4)32(42-3)26(37(2)34(41)20-12-6-5-7-13-20)19-38-24-16-10-8-14-21(24)28-29-23(18-36-33(29)40)27-22-15-9-11-17-25(22)39(35)31(27)30(28)38/h5-17,26,32H,18-19H2,1-4H3,(H,36,40)/t26?,32?,35-/m0/s1
InChIKeyCTRGJPSSHRLQDC-ORNNJQRISA-N
XLogP5.63
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(18S)-17,18-dimethoxy-18-methyl-5-oxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]-N-methylbenzamide with MolForge

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Related Compounds

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
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
CID 118580060
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'-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
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
CID 10438791
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
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
16-hydroxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one
CID 19917815
(10R,14R)-12,12-dimethyl-11,13-dioxa-8,16,26-triazaoctacyclo[14.12.2.02,7.08,29.010,14.017,22.023,30.024,28]triaconta-1(28),2,4,6,17,19,21,23,29-nonaen-25-one
CID 58993292
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
CID 11756990
(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
(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
CID 59050372

Frequently Asked Questions

What is the IUPAC name of N-[(18S)-17,18-dimethoxy-18-methyl-5-oxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]-N-methylbenzamide?
The IUPAC name of N-[(18S)-17,18-dimethoxy-18-methyl-5-oxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]-N-methylbenzamide (CID 143597762) is N-[(18S)-17,18-dimethoxy-18-methyl-5-oxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]-N-methylbenzamide.
What is the SMILES notation for N-[(18S)-17,18-dimethoxy-18-methyl-5-oxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]-N-methylbenzamide?
The canonical SMILES for N-[(18S)-17,18-dimethoxy-18-methyl-5-oxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]-N-methylbenzamide is COC1C(N(C)C(=O)c2ccccc2)Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)[C@@]1(C)OC)CNC4=O.
What is the InChIKey of N-[(18S)-17,18-dimethoxy-18-methyl-5-oxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]-N-methylbenzamide?
The InChIKey is CTRGJPSSHRLQDC-ORNNJQRISA-N. The full InChI is InChI=1S/C35H32N4O4/c1-35(43-4)32(42-3)26(37(2)34(41)20-12-6-5-7-13-20)19-38-24-16-10-8-14-21(24)28-29-23(18-36-33(29)40)27-22-15-9-11-17-25(22)39(35)31(27)30(28)38/h5-17,26,32H,18-19H2,1-4H3,(H,36,40)/t26?,32?,35-/m0/s1.
What are the key properties of N-[(18S)-17,18-dimethoxy-18-methyl-5-oxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]-N-methylbenzamide?
N-[(18S)-17,18-dimethoxy-18-methyl-5-oxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]-N-methylbenzamide has a molecular weight of 572.67 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(18S)-17,18-dimethoxy-18-methyl-5-oxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]-N-methylbenzamide is sourced from PubChem (CID 143597762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).