(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-(1H-pyrrole-3-carbonyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone

C30H37N7O6 — CID 137337579

IUPAC(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-(1H-pyrrole-3-carbonyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
SMILESCC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)c2cc(on2)CN(C(=O)c2cc[nH]c2)CCNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C30H37N7O6/c1-18(2)13-23-28(40)35-24(14-20-7-5-4-6-8-20)27(39)32-11-12-37(30(42)21-9-10-31-16-21)17-22-15-25(36-43-22)29(41)33-19(3)26(38)34-23/h4-10,15-16,18-19,23-24,31H,11-14,17H2,1-3H3,(H,32,39)(H,33,41)(H,34,38)(H,35,40)/t19-,23-,24-/m1/s1
InChIKeyPMNGYEYLCSZBSN-CTUHWIOQSA-N
MW591.67 g/mol
LogP1.15
Rot. Bonds5

About (4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-(1H-pyrrole-3-carbonyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone

(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-(1H-pyrrole-3-carbonyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone (PubChem CID 137337579) has the molecular formula C30H37N7O6 and a molecular weight of 591.67 g/mol. Its IUPAC name is (4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-(1H-pyrrole-3-carbonyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone.

Molecular Properties

Compound Name(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-(1H-pyrrole-3-carbonyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
PubChem CID137337579
Molecular FormulaC30H37N7O6
Molecular Weight591.67 g/mol
Exact Mass591.28
IUPAC Name(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-(1H-pyrrole-3-carbonyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
SMILESCC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)c2cc(on2)CN(C(=O)c2cc[nH]c2)CCNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C30H37N7O6/c1-18(2)13-23-28(40)35-24(14-20-7-5-4-6-8-20)27(39)32-11-12-37(30(42)21-9-10-31-16-21)17-22-15-25(36-43-22)29(41)33-19(3)26(38)34-23/h4-10,15-16,18-19,23-24,31H,11-14,17H2,1-3H3,(H,32,39)(H,33,41)(H,34,38)(H,35,40)/t19-,23-,24-/m1/s1
InChIKeyPMNGYEYLCSZBSN-CTUHWIOQSA-N
XLogP1.15
TPSA178.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.67
LogP ≤ 51.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-(1H-pyrrole-3-carbonyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone with MolForge

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Related Compounds

(4R,7R,10R)-10-benzyl-15-(2-methoxyacetyl)-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137340831
(4R,7R,10R)-10-benzyl-4-methyl-15-(3-methyl-4-oxophthalazine-1-carbonyl)-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137341015
(4R,7R,10R)-10-benzyl-4-methyl-15-(1-methylindole-3-carbonyl)-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137335711
(4R,7R,10R)-15-(1,3-benzothiazole-6-carbonyl)-10-benzyl-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137335887
(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-[4-(tetrazol-1-ylmethyl)benzoyl]-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137335775
(4S,7S,10R)-7,10-dibenzyl-15-(2-methoxyacetyl)-4-methyl-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137340309
(4S,7S,10R)-7,10-dibenzyl-4-methyl-15-(2-piperidin-1-ylacetyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137342952
(2R,15S)-15-benzyl-2-(2-methylpropyl)-10-(quinoxaline-2-carbonyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
CID 154821953
(4R,7R,10R)-10-benzyl-15-[(2-chloro-3-hydroxyphenyl)methyl]-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137345334
2-[(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-2,5,8,11-tetraoxo-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-dien-15-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide
CID 137340812
(2R,15S)-15-benzyl-10-(3-methylbutanoyl)-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
CID 154820079
(4R,7R,10R)-10-benzyl-15-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone;formic acid
CID 154916611

Frequently Asked Questions

What is the IUPAC name of (4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-(1H-pyrrole-3-carbonyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone?
The IUPAC name of (4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-(1H-pyrrole-3-carbonyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone (CID 137337579) is (4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-(1H-pyrrole-3-carbonyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone.
What is the SMILES notation for (4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-(1H-pyrrole-3-carbonyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone?
The canonical SMILES for (4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-(1H-pyrrole-3-carbonyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone is CC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)c2cc(on2)CN(C(=O)c2cc[nH]c2)CCNC(=O)[C@@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-(1H-pyrrole-3-carbonyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone?
The InChIKey is PMNGYEYLCSZBSN-CTUHWIOQSA-N. The full InChI is InChI=1S/C30H37N7O6/c1-18(2)13-23-28(40)35-24(14-20-7-5-4-6-8-20)27(39)32-11-12-37(30(42)21-9-10-31-16-21)17-22-15-25(36-43-22)29(41)33-19(3)26(38)34-23/h4-10,15-16,18-19,23-24,31H,11-14,17H2,1-3H3,(H,32,39)(H,33,41)(H,34,38)(H,35,40)/t19-,23-,24-/m1/s1.
What are the key properties of (4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-(1H-pyrrole-3-carbonyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone?
(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-(1H-pyrrole-3-carbonyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone has a molecular weight of 591.67 g/mol, XLogP of 1.15, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-(1H-pyrrole-3-carbonyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone is sourced from PubChem (CID 137337579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).