(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

C32H46N6O5 — CID 135090060

IUPAC(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
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)CN(Cc3ccccn3)C[C@H](C(C)C)NC(=O)[C@@H](C)NC2=O)cc1
InChIInChI=1S/C32H46N6O5/c1-20(2)15-26-32(42)36-27(16-23-10-12-25(43-6)13-11-23)31(41)34-22(5)30(40)37-28(21(3)4)18-38(19-29(39)35-26)17-24-9-7-8-14-33-24/h7-14,20-22,26-28H,15-19H2,1-6H3,(H,34,41)(H,35,39)(H,36,42)(H,37,40)/t22-,26+,27+,28-/m1/s1
InChIKeyUINIPCGCGGDYQF-CSZVXOJQSA-N
MW594.76 g/mol
LogP1.81
Rot. Bonds8

About (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

(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 (PubChem CID 135090060) has the molecular formula C32H46N6O5 and a molecular weight of 594.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135090060
Molecular FormulaC32H46N6O5
Molecular Weight594.76 g/mol
Exact Mass594.35
IUPAC Name(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
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)CN(Cc3ccccn3)C[C@H](C(C)C)NC(=O)[C@@H](C)NC2=O)cc1
InChIInChI=1S/C32H46N6O5/c1-20(2)15-26-32(42)36-27(16-23-10-12-25(43-6)13-11-23)31(41)34-22(5)30(40)37-28(21(3)4)18-38(19-29(39)35-26)17-24-9-7-8-14-33-24/h7-14,20-22,26-28H,15-19H2,1-6H3,(H,34,41)(H,35,39)(H,36,42)(H,37,40)/t22-,26+,27+,28-/m1/s1
InChIKeyUINIPCGCGGDYQF-CSZVXOJQSA-N
XLogP1.81
TPSA141.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.76
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 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-[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)-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,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
(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-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135100106
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
(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
(12R,15R,18S)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-8-(pyridin-2-ylmethyl)-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
CID 137341623
(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 24778037
(13R,16S)-16-methyl-13-(2-methylpropyl)-19-phenyl-7-(pyridin-2-ylmethyl)-1,4,7,12,15,18,20-heptazabicyclo[15.3.0]icosa-17,19-diene-3,11,14-trione
CID 137344137
(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

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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (CID 135090060) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)CN(Cc3ccccn3)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-(pyridin-2-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The InChIKey is UINIPCGCGGDYQF-CSZVXOJQSA-N. The full InChI is InChI=1S/C32H46N6O5/c1-20(2)15-26-32(42)36-27(16-23-10-12-25(43-6)13-11-23)31(41)34-22(5)30(40)37-28(21(3)4)18-38(19-29(39)35-26)17-24-9-7-8-14-33-24/h7-14,20-22,26-28H,15-19H2,1-6H3,(H,34,41)(H,35,39)(H,36,42)(H,37,40)/t22-,26+,27+,28-/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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone has a molecular weight of 594.76 g/mol, XLogP of 1.81, 8 rotatable bonds, 4 hydrogen bond donors, and 7 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-(pyridin-2-ylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 135090060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).