(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

C34H45N7O6S — CID 135100106

IUPAC(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)CN(C(=O)c3cc(-c4ccsc4)n[nH]3)C[C@H](C(C)C)NC(=O)[C@@H](C)NC2=O)cc1
InChIInChI=1S/C34H45N7O6S/c1-19(2)13-26-33(45)37-27(14-22-7-9-24(47-6)10-8-22)32(44)35-21(5)31(43)38-29(20(3)4)16-41(17-30(42)36-26)34(46)28-15-25(39-40-28)23-11-12-48-18-23/h7-12,15,18-21,26-27,29H,13-14,16-17H2,1-6H3,(H,35,44)(H,36,42)(H,37,45)(H,38,43)(H,39,40)/t21-,26+,27+,29-/m1/s1
InChIKeyCRDVNZHGHODJRO-YTXYTRDUSA-N
MW679.84 g/mol
LogP2.51
Rot. Bonds8

About (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (PubChem CID 135100106) has the molecular formula C34H45N7O6S and a molecular weight of 679.84 g/mol. Its IUPAC name is (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
PubChem CID135100106
Molecular FormulaC34H45N7O6S
Molecular Weight679.84 g/mol
Exact Mass679.32
IUPAC Name(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)CN(C(=O)c3cc(-c4ccsc4)n[nH]3)C[C@H](C(C)C)NC(=O)[C@@H](C)NC2=O)cc1
InChIInChI=1S/C34H45N7O6S/c1-19(2)13-26-33(45)37-27(14-22-7-9-24(47-6)10-8-22)32(44)35-21(5)31(43)38-29(20(3)4)16-41(17-30(42)36-26)34(46)28-15-25(39-40-28)23-11-12-48-18-23/h7-12,15,18-21,26-27,29H,13-14,16-17H2,1-6H3,(H,35,44)(H,36,42)(H,37,45)(H,38,43)(H,39,40)/t21-,26+,27+,29-/m1/s1
InChIKeyCRDVNZHGHODJRO-YTXYTRDUSA-N
XLogP2.51
TPSA174.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.84
LogP ≤ 52.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone with MolForge

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Related Compounds

(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(thiophene-3-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135118854
(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-[2-(1,2,4-triazol-4-yl)benzoyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135094467
(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-13-[2-(4-methylsulfonylphenyl)acetyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135120252
(3R,6S,9S,15S)-13-[2-(2-methoxyethylamino)-1-methylbenzimidazole-5-carbonyl]-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135102520
(3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-16-(5-methyl-1,3-oxazole-4-carbonyl)-9-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 135093461
(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(pyridin-2-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135090060
(3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-18-propan-2-yl-16-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 135118850
2-methoxy-5-[[(5S,8S,11R,14S)-8-[(4-methoxyphenyl)methyl]-11-methyl-5-(2-methylpropyl)-3,6,9,12-tetraoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-1-yl]sulfonyl]-N-methylbenzamide
CID 135103010
N-[4-[(5R,8S,11S,14R,17S)-5-(1H-indol-3-ylmethyl)-11-[(4-methoxyphenyl)methyl]-14-methyl-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-4-oxobutyl]acetamide
CID 135114751
(5R,8S,14S)-14-benzyl-10-[5-(4-methoxyphenyl)furan-2-carbonyl]-5,17-dimethyl-8-propan-2-yl-1,4,7,10,13,16,18-heptazabicyclo[13.3.0]octadeca-15,17-diene-3,6,12-trione
CID 135107056
(3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-6-(2-methylpropyl)-13-(1H-pyrrole-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135113560
[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 20864968

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The IUPAC name of (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (CID 135100106) is (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The canonical SMILES for (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is COc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)CN(C(=O)c3cc(-c4ccsc4)n[nH]3)C[C@H](C(C)C)NC(=O)[C@@H](C)NC2=O)cc1.
What is the InChIKey of (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The InChIKey is CRDVNZHGHODJRO-YTXYTRDUSA-N. The full InChI is InChI=1S/C34H45N7O6S/c1-19(2)13-26-33(45)37-27(14-22-7-9-24(47-6)10-8-22)32(44)35-21(5)31(43)38-29(20(3)4)16-41(17-30(42)36-26)34(46)28-15-25(39-40-28)23-11-12-48-18-23/h7-12,15,18-21,26-27,29H,13-14,16-17H2,1-6H3,(H,35,44)(H,36,42)(H,37,45)(H,38,43)(H,39,40)/t21-,26+,27+,29-/m1/s1.
What are the key properties of (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone has a molecular weight of 679.84 g/mol, XLogP of 2.51, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 135100106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).