(4R,7S,10R)-4-benzyl-17-(cyclopropanecarbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone

C34H45N5O5 — CID 135104323

IUPAC(4R,7S,10R)-4-benzyl-17-(cyclopropanecarbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CN(C(=O)C2CC2)CCCCNC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C34H45N5O5/c1-22(2)19-28-32(42)36-23(3)30(40)35-17-7-8-18-39(34(44)27-15-16-27)21-25-11-13-26(14-12-25)31(41)37-29(33(43)38-28)20-24-9-5-4-6-10-24/h4-6,9-14,22-23,27-29H,7-8,15-21H2,1-3H3,(H,35,40)(H,36,42)(H,37,41)(H,38,43)/t23-,28+,29-/m1/s1
InChIKeyOPWKNFVVVKBQLS-LDVROUIZSA-N
MW603.76 g/mol
LogP2.71
Rot. Bonds5

About (4R,7S,10R)-4-benzyl-17-(cyclopropanecarbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone

(4R,7S,10R)-4-benzyl-17-(cyclopropanecarbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone (PubChem CID 135104323) has the molecular formula C34H45N5O5 and a molecular weight of 603.76 g/mol. Its IUPAC name is (4R,7S,10R)-4-benzyl-17-(cyclopropanecarbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone.

Molecular Properties

Compound Name(4R,7S,10R)-4-benzyl-17-(cyclopropanecarbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
PubChem CID135104323
Molecular FormulaC34H45N5O5
Molecular Weight603.76 g/mol
Exact Mass603.34
IUPAC Name(4R,7S,10R)-4-benzyl-17-(cyclopropanecarbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CN(C(=O)C2CC2)CCCCNC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C34H45N5O5/c1-22(2)19-28-32(42)36-23(3)30(40)35-17-7-8-18-39(34(44)27-15-16-27)21-25-11-13-26(14-12-25)31(41)37-29(33(43)38-28)20-24-9-5-4-6-10-24/h4-6,9-14,22-23,27-29H,7-8,15-21H2,1-3H3,(H,35,40)(H,36,42)(H,37,41)(H,38,43)/t23-,28+,29-/m1/s1
InChIKeyOPWKNFVVVKBQLS-LDVROUIZSA-N
XLogP2.71
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.76
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,7S,10R)-4-benzyl-17-(cyclopropanecarbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone with MolForge

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Related Compounds

(4R,7S,10R)-4-benzyl-17-[(2R)-2-hydroxypropanoyl]-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135105913
(4R,7S,10R)-4-benzyl-10-methyl-7-(2-methylpropyl)-17-(5-methylpyrazine-2-carbonyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135119256
(4R,7S,10R)-4-benzyl-17-(3-chloropyridine-4-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135093981
(4R,7S,10R)-4-benzyl-17-(2,6-difluoro-3-methylbenzoyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135094943
(4R,7S,10R)-4-benzyl-10-methyl-7-(2-methylpropyl)-17-[3-(2-oxopiperidin-1-yl)propanoyl]-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135095161
(4R,7S,10R)-4-benzyl-17-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135104511
(4R,7S,10R)-4-benzyl-17-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135109261
(4R,7S,10R)-4-benzyl-17-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135088242
(4R,7S,10R)-4-benzyl-17-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135117757
(7S,10R)-4-[(2S)-butan-2-yl]-7-[(4-methoxyphenyl)methyl]-10-methyl-17-[(2S)-oxolane-2-carbonyl]-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135105928
(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
(16S)-10-benzyl-16-methyl-13-(2-methylpropyl)-2,9,12,15,18-pentazatricyclo[18.3.1.13,7]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-8,11,14,17-tetrone
CID 177390601

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10R)-4-benzyl-17-(cyclopropanecarbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone?
The IUPAC name of (4R,7S,10R)-4-benzyl-17-(cyclopropanecarbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone (CID 135104323) is (4R,7S,10R)-4-benzyl-17-(cyclopropanecarbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone.
What is the SMILES notation for (4R,7S,10R)-4-benzyl-17-(cyclopropanecarbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone?
The canonical SMILES for (4R,7S,10R)-4-benzyl-17-(cyclopropanecarbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone is CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CN(C(=O)C2CC2)CCCCNC(=O)[C@@H](C)NC1=O.
What is the InChIKey of (4R,7S,10R)-4-benzyl-17-(cyclopropanecarbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone?
The InChIKey is OPWKNFVVVKBQLS-LDVROUIZSA-N. The full InChI is InChI=1S/C34H45N5O5/c1-22(2)19-28-32(42)36-23(3)30(40)35-17-7-8-18-39(34(44)27-15-16-27)21-25-11-13-26(14-12-25)31(41)37-29(33(43)38-28)20-24-9-5-4-6-10-24/h4-6,9-14,22-23,27-29H,7-8,15-21H2,1-3H3,(H,35,40)(H,36,42)(H,37,41)(H,38,43)/t23-,28+,29-/m1/s1.
What are the key properties of (4R,7S,10R)-4-benzyl-17-(cyclopropanecarbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone?
(4R,7S,10R)-4-benzyl-17-(cyclopropanecarbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone has a molecular weight of 603.76 g/mol, XLogP of 2.71, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,10R)-4-benzyl-17-(cyclopropanecarbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone is sourced from PubChem (CID 135104323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).