N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]pyrazine-2-carboxamide

C33H45N7O6 — CID 135109792

IUPACN-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]pyrazine-2-carboxamide
SMILESCC(C)[C@@H]1CC[C@@H](C)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCCC(=O)N2C[C@H](NC(=O)c3cnccn3)C[C@H]2C(=O)N1
InChIInChI=1S/C33H45N7O6/c1-20(2)25-11-6-21(3)15-29(42)38-26(16-22-7-9-24(41)10-8-22)31(44)36-12-4-5-30(43)40-19-23(17-28(40)33(46)39-25)37-32(45)27-18-34-13-14-35-27/h7-10,13-14,18,20-21,23,25-26,28,41H,4-6,11-12,15-17,19H2,1-3H3,(H,36,44)(H,37,45)(H,38,42)(H,39,46)/t21-,23-,25+,26+,28+/m1/s1
InChIKeyZHJKMKUQXIKOIW-BKHUQZTOSA-N
MW635.77 g/mol
LogP1.47
Rot. Bonds5

About N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]pyrazine-2-carboxamide

N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]pyrazine-2-carboxamide (PubChem CID 135109792) has the molecular formula C33H45N7O6 and a molecular weight of 635.77 g/mol. Its IUPAC name is N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]pyrazine-2-carboxamide
PubChem CID135109792
Molecular FormulaC33H45N7O6
Molecular Weight635.77 g/mol
Exact Mass635.34
IUPAC NameN-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]pyrazine-2-carboxamide
SMILESCC(C)[C@@H]1CC[C@@H](C)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCCC(=O)N2C[C@H](NC(=O)c3cnccn3)C[C@H]2C(=O)N1
InChIInChI=1S/C33H45N7O6/c1-20(2)25-11-6-21(3)15-29(42)38-26(16-22-7-9-24(41)10-8-22)31(44)36-12-4-5-30(43)40-19-23(17-28(40)33(46)39-25)37-32(45)27-18-34-13-14-35-27/h7-10,13-14,18,20-21,23,25-26,28,41H,4-6,11-12,15-17,19H2,1-3H3,(H,36,44)(H,37,45)(H,38,42)(H,39,46)/t21-,23-,25+,26+,28+/m1/s1
InChIKeyZHJKMKUQXIKOIW-BKHUQZTOSA-N
XLogP1.47
TPSA182.72 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.77
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]quinoline-3-carboxamide
CID 135112102
(2S)-N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]oxolane-2-carboxamide
CID 135098635
N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]pyridine-3-carboxamide
CID 56857236
N-[(3R,7R,10S,13S,15R)-3-(1H-indol-3-ylmethyl)-7-methyl-2,5,12-trioxo-10-propan-2-yl-1,4,11-triazabicyclo[11.3.0]hexadecan-15-yl]-2-methylsulfanylpyridine-3-carboxamide
CID 135109588
N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]pyrazine-2-carboxamide
CID 154564956
N-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,6-dichlorobenzamide
CID 56853856
N-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-chlorothiophene-2-carboxamide
CID 56859544
N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,3-difluorobenzamide
CID 56855636
N-[(6S,10S,12S,15S,18S)-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-4,7,13,16,19-pentaoxo-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-trien-10-yl]-3-methylimidazole-4-carboxamide
CID 131946149
N-[(3S,8S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]pyrazine-2-carboxamide
CID 162810844
1-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 56854674
N-(1-methylpiperidin-3-yl)pyrazine-2-carboxamide
CID 110471343

Frequently Asked Questions

What is the IUPAC name of N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]pyrazine-2-carboxamide (CID 135109792) is N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]pyrazine-2-carboxamide is CC(C)[C@@H]1CC[C@@H](C)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCCC(=O)N2C[C@H](NC(=O)c3cnccn3)C[C@H]2C(=O)N1.
What is the InChIKey of N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]pyrazine-2-carboxamide?
The InChIKey is ZHJKMKUQXIKOIW-BKHUQZTOSA-N. The full InChI is InChI=1S/C33H45N7O6/c1-20(2)25-11-6-21(3)15-29(42)38-26(16-22-7-9-24(41)10-8-22)31(44)36-12-4-5-30(43)40-19-23(17-28(40)33(46)39-25)37-32(45)27-18-34-13-14-35-27/h7-10,13-14,18,20-21,23,25-26,28,41H,4-6,11-12,15-17,19H2,1-3H3,(H,36,44)(H,37,45)(H,38,42)(H,39,46)/t21-,23-,25+,26+,28+/m1/s1.
What are the key properties of N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]pyrazine-2-carboxamide?
N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]pyrazine-2-carboxamide has a molecular weight of 635.77 g/mol, XLogP of 1.47, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 135109792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).