(3R,6S,9R,12R)-12-benzyl-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C30H40N4O4 — CID 24969520

IUPAC(3R,6S,9R,12R)-12-benzyl-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESC[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2O1
InChIInChI=1S/C30H40N4O4/c1-20-19-32-27(24-15-16-24)30(37)34(3)21(2)28(35)33-25(18-22-10-5-4-6-11-22)29(36)31-17-9-13-23-12-7-8-14-26(23)38-20/h4-8,10-12,14,20-21,24-25,27,32H,9,13,15-19H2,1-3H3,(H,31,36)(H,33,35)/t20-,21-,25-,27+/m1/s1
InChIKeyZNYRUNOEPRPORZ-SUNQPCDNSA-N
MW520.67 g/mol
LogP2.46
Rot. Bonds3

About (3R,6S,9R,12R)-12-benzyl-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(3R,6S,9R,12R)-12-benzyl-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 24969520) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is (3R,6S,9R,12R)-12-benzyl-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

Compound Name(3R,6S,9R,12R)-12-benzyl-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID24969520
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC Name(3R,6S,9R,12R)-12-benzyl-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESC[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2O1
InChIInChI=1S/C30H40N4O4/c1-20-19-32-27(24-15-16-24)30(37)34(3)21(2)28(35)33-25(18-22-10-5-4-6-11-22)29(36)31-17-9-13-23-12-7-8-14-26(23)38-20/h4-8,10-12,14,20-21,24-25,27,32H,9,13,15-19H2,1-3H3,(H,31,36)(H,33,35)/t20-,21-,25-,27+/m1/s1
InChIKeyZNYRUNOEPRPORZ-SUNQPCDNSA-N
XLogP2.46
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,6S,9R,12R)-12-benzyl-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12R)-12-benzyl-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The IUPAC name of (3R,6S,9R,12R)-12-benzyl-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 24969520) is (3R,6S,9R,12R)-12-benzyl-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.
What is the SMILES notation for (3R,6S,9R,12R)-12-benzyl-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The canonical SMILES for (3R,6S,9R,12R)-12-benzyl-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2O1.
What is the InChIKey of (3R,6S,9R,12R)-12-benzyl-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is ZNYRUNOEPRPORZ-SUNQPCDNSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-20-19-32-27(24-15-16-24)30(37)34(3)21(2)28(35)33-25(18-22-10-5-4-6-11-22)29(36)31-17-9-13-23-12-7-8-14-26(23)38-20/h4-8,10-12,14,20-21,24-25,27,32H,9,13,15-19H2,1-3H3,(H,31,36)(H,33,35)/t20-,21-,25-,27+/m1/s1.
What are the key properties of (3R,6S,9R,12R)-12-benzyl-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
(3R,6S,9R,12R)-12-benzyl-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 520.67 g/mol, XLogP of 2.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9R,12R)-12-benzyl-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 24969520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).