(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

C38H54N8O7 — CID 135102520

IUPAC(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
SMILESCOCCNc1nc2cc(C(=O)N3CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4ccc(OC)cc4)C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C3)ccc2n1C
InChIInChI=1S/C38H54N8O7/c1-22(2)17-29-36(50)42-30(18-25-9-12-27(53-8)13-10-25)35(49)40-24(5)34(48)43-31(23(3)4)20-46(21-33(47)41-29)37(51)26-11-14-32-28(19-26)44-38(45(32)6)39-15-16-52-7/h9-14,19,22-24,29-31H,15-18,20-21H2,1-8H3,(H,39,44)(H,40,49)(H,41,47)(H,42,50)(H,43,48)/t24-,29+,30+,31-/m1/s1
InChIKeyTVHJYCFWXLHRFH-CTZUUEIXSA-N
MW734.90 g/mol
LogP2.00
Rot. Bonds11

About (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

(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 (PubChem CID 135102520) has the molecular formula C38H54N8O7 and a molecular weight of 734.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135102520
Molecular FormulaC38H54N8O7
Molecular Weight734.90 g/mol
Exact Mass734.41
IUPAC Name(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
SMILESCOCCNc1nc2cc(C(=O)N3CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4ccc(OC)cc4)C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C3)ccc2n1C
InChIInChI=1S/C38H54N8O7/c1-22(2)17-29-36(50)42-30(18-25-9-12-27(53-8)13-10-25)35(49)40-24(5)34(48)43-31(23(3)4)20-46(21-33(47)41-29)37(51)26-11-14-32-28(19-26)44-38(45(32)6)39-15-16-52-7/h9-14,19,22-24,29-31H,15-18,20-21H2,1-8H3,(H,39,44)(H,40,49)(H,41,47)(H,42,50)(H,43,48)/t24-,29+,30+,31-/m1/s1
InChIKeyTVHJYCFWXLHRFH-CTZUUEIXSA-N
XLogP2.00
TPSA185.02 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.90
LogP ≤ 52.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 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)-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
(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,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
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)-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
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
(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
[4-(1-hydroxycyclopropyl)piperidin-1-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone
CID 138382009
(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
(4-cyclopropyl-2-methylpiperazin-1-yl)-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone
CID 157011891

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCNc1nc2cc(C(=O)N3CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4ccc(OC)cc4)C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C3)ccc2n1C.
What is the InChIKey of (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?
The InChIKey is TVHJYCFWXLHRFH-CTZUUEIXSA-N. The full InChI is InChI=1S/C38H54N8O7/c1-22(2)17-29-36(50)42-30(18-25-9-12-27(53-8)13-10-25)35(49)40-24(5)34(48)43-31(23(3)4)20-46(21-33(47)41-29)37(51)26-11-14-32-28(19-26)44-38(45(32)6)39-15-16-52-7/h9-14,19,22-24,29-31H,15-18,20-21H2,1-8H3,(H,39,44)(H,40,49)(H,41,47)(H,42,50)(H,43,48)/t24-,29+,30+,31-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 734.90 g/mol, XLogP of 2.00, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135102520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).