N-[(2S,3R,4R)-3-methoxy-16-oxo-29-oxa-1,7-diazaoctacyclo[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

C35H29N3O4 — CID 163574502

IUPACN-[(2S,3R,4R)-3-methoxy-16-oxo-29-oxa-1,7-diazaoctacyclo[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
SMILESCO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)CC2O[C@@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)CC4
InChIInChI=1S/C35H29N3O4/c1-36(34(40)19-10-4-3-5-11-19)25-18-27-37-23-14-8-7-13-21(23)30-29-22(16-17-26(29)39)28-20-12-6-9-15-24(20)38(31(28)32(30)37)35(42-27)33(25)41-2/h3-15,25,27,33,35H,16-18H2,1-2H3/t25-,27?,33-,35+/m1/s1
InChIKeyBNYOSURMKIGVPB-VPOFHNLLSA-N
MW555.63 g/mol
LogP6.62
Rot. Bonds3

About N-[(2S,3R,4R)-3-methoxy-16-oxo-29-oxa-1,7-diazaoctacyclo[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

N-[(2S,3R,4R)-3-methoxy-16-oxo-29-oxa-1,7-diazaoctacyclo[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 (PubChem CID 163574502) has the molecular formula C35H29N3O4 and a molecular weight of 555.63 g/mol. Its IUPAC name is N-[(2S,3R,4R)-3-methoxy-16-oxo-29-oxa-1,7-diazaoctacyclo[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.

Molecular Properties

Compound NameN-[(2S,3R,4R)-3-methoxy-16-oxo-29-oxa-1,7-diazaoctacyclo[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
PubChem CID163574502
Molecular FormulaC35H29N3O4
Molecular Weight555.63 g/mol
Exact Mass555.22
IUPAC NameN-[(2S,3R,4R)-3-methoxy-16-oxo-29-oxa-1,7-diazaoctacyclo[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
SMILESCO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)CC2O[C@@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)CC4
InChIInChI=1S/C35H29N3O4/c1-36(34(40)19-10-4-3-5-11-19)25-18-27-37-23-14-8-7-13-21(23)30-29-22(16-17-26(29)39)28-20-12-6-9-15-24(20)38(31(28)32(30)37)35(42-27)33(25)41-2/h3-15,25,27,33,35H,16-18H2,1-2H3/t25-,27?,33-,35+/m1/s1
InChIKeyBNYOSURMKIGVPB-VPOFHNLLSA-N
XLogP6.62
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3R,4R)-3-methoxy-16-oxo-29-oxa-1,7-diazaoctacyclo[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 with MolForge

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Related Compounds

4-[[(3R,4R,6R)-3-methoxy-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]-methylamino]-4-oxobutanoic acid
CID 142378898
3-methoxy-4-(N-methylanilino)-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 155736991
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-[(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
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,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
methyl (16R)-16-amino-15-methyl-3-oxo-28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate
CID 159024675
3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
CID 58292357
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
(2S,3R,4S,6R)-3,4-dihydroxy-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-nonaene-16,18-dione
CID 162970354
(15S,17R)-15-[(1S)-1,2-dihydroxyethyl]-17-methyl-16-oxa-14,18-diazaheptacyclo[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 162105359
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R)-3-methoxy-16-oxo-29-oxa-1,7-diazaoctacyclo[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?
The IUPAC name of N-[(2S,3R,4R)-3-methoxy-16-oxo-29-oxa-1,7-diazaoctacyclo[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 163574502) is N-[(2S,3R,4R)-3-methoxy-16-oxo-29-oxa-1,7-diazaoctacyclo[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.
What is the SMILES notation for N-[(2S,3R,4R)-3-methoxy-16-oxo-29-oxa-1,7-diazaoctacyclo[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?
The canonical SMILES for N-[(2S,3R,4R)-3-methoxy-16-oxo-29-oxa-1,7-diazaoctacyclo[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 is CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)CC2O[C@@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)CC4.
What is the InChIKey of N-[(2S,3R,4R)-3-methoxy-16-oxo-29-oxa-1,7-diazaoctacyclo[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?
The InChIKey is BNYOSURMKIGVPB-VPOFHNLLSA-N. The full InChI is InChI=1S/C35H29N3O4/c1-36(34(40)19-10-4-3-5-11-19)25-18-27-37-23-14-8-7-13-21(23)30-29-22(16-17-26(29)39)28-20-12-6-9-15-24(20)38(31(28)32(30)37)35(42-27)33(25)41-2/h3-15,25,27,33,35H,16-18H2,1-2H3/t25-,27?,33-,35+/m1/s1.
What are the key properties of N-[(2S,3R,4R)-3-methoxy-16-oxo-29-oxa-1,7-diazaoctacyclo[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?
N-[(2S,3R,4R)-3-methoxy-16-oxo-29-oxa-1,7-diazaoctacyclo[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 has a molecular weight of 555.63 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R)-3-methoxy-16-oxo-29-oxa-1,7-diazaoctacyclo[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 is sourced from PubChem (CID 163574502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).