(2R,5R,12R,16S)-5-benzyl-12-butyl-4,13,13-trimethyl-2,16-di(propan-2-yl)-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone

C32H49N3O7 — CID 163105933

IUPAC(2R,5R,12R,16S)-5-benzyl-12-butyl-4,13,13-trimethyl-2,16-di(propan-2-yl)-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone
SMILESCCCC[C@H]1OC(=O)CCNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)C1(C)C
InChIInChI=1S/C32H49N3O7/c1-9-10-16-24-32(6,7)31(40)34-26(20(2)3)30(39)42-27(21(4)5)29(38)35(8)23(19-22-14-12-11-13-15-22)28(37)33-18-17-25(36)41-24/h11-15,20-21,23-24,26-27H,9-10,16-19H2,1-8H3,(H,33,37)(H,34,40)/t23-,24-,26+,27-/m1/s1
InChIKeySDJBPKPHAINOQW-QAPZTRRTSA-N
MW587.76 g/mol
LogP3.41
Rot. Bonds7

About (2R,5R,12R,16S)-5-benzyl-12-butyl-4,13,13-trimethyl-2,16-di(propan-2-yl)-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone

(2R,5R,12R,16S)-5-benzyl-12-butyl-4,13,13-trimethyl-2,16-di(propan-2-yl)-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone (PubChem CID 163105933) has the molecular formula C32H49N3O7 and a molecular weight of 587.76 g/mol. Its IUPAC name is (2R,5R,12R,16S)-5-benzyl-12-butyl-4,13,13-trimethyl-2,16-di(propan-2-yl)-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone.

Molecular Properties

Compound Name(2R,5R,12R,16S)-5-benzyl-12-butyl-4,13,13-trimethyl-2,16-di(propan-2-yl)-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone
PubChem CID163105933
Molecular FormulaC32H49N3O7
Molecular Weight587.76 g/mol
Exact Mass587.36
IUPAC Name(2R,5R,12R,16S)-5-benzyl-12-butyl-4,13,13-trimethyl-2,16-di(propan-2-yl)-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone
SMILESCCCC[C@H]1OC(=O)CCNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)C1(C)C
InChIInChI=1S/C32H49N3O7/c1-9-10-16-24-32(6,7)31(40)34-26(20(2)3)30(39)42-27(21(4)5)29(38)35(8)23(19-22-14-12-11-13-15-22)28(37)33-18-17-25(36)41-24/h11-15,20-21,23-24,26-27H,9-10,16-19H2,1-8H3,(H,33,37)(H,34,40)/t23-,24-,26+,27-/m1/s1
InChIKeySDJBPKPHAINOQW-QAPZTRRTSA-N
XLogP3.41
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.76
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,5R,12R,16S)-5-benzyl-12-butyl-4,13,13-trimethyl-2,16-di(propan-2-yl)-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5R,12R,16S)-5-benzyl-12-butyl-4,13,13-trimethyl-2,16-di(propan-2-yl)-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone?
The IUPAC name of (2R,5R,12R,16S)-5-benzyl-12-butyl-4,13,13-trimethyl-2,16-di(propan-2-yl)-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone (CID 163105933) is (2R,5R,12R,16S)-5-benzyl-12-butyl-4,13,13-trimethyl-2,16-di(propan-2-yl)-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone.
What is the SMILES notation for (2R,5R,12R,16S)-5-benzyl-12-butyl-4,13,13-trimethyl-2,16-di(propan-2-yl)-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone?
The canonical SMILES for (2R,5R,12R,16S)-5-benzyl-12-butyl-4,13,13-trimethyl-2,16-di(propan-2-yl)-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone is CCCC[C@H]1OC(=O)CCNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)C1(C)C.
What is the InChIKey of (2R,5R,12R,16S)-5-benzyl-12-butyl-4,13,13-trimethyl-2,16-di(propan-2-yl)-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone?
The InChIKey is SDJBPKPHAINOQW-QAPZTRRTSA-N. The full InChI is InChI=1S/C32H49N3O7/c1-9-10-16-24-32(6,7)31(40)34-26(20(2)3)30(39)42-27(21(4)5)29(38)35(8)23(19-22-14-12-11-13-15-22)28(37)33-18-17-25(36)41-24/h11-15,20-21,23-24,26-27H,9-10,16-19H2,1-8H3,(H,33,37)(H,34,40)/t23-,24-,26+,27-/m1/s1.
What are the key properties of (2R,5R,12R,16S)-5-benzyl-12-butyl-4,13,13-trimethyl-2,16-di(propan-2-yl)-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone?
(2R,5R,12R,16S)-5-benzyl-12-butyl-4,13,13-trimethyl-2,16-di(propan-2-yl)-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone has a molecular weight of 587.76 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,12R,16S)-5-benzyl-12-butyl-4,13,13-trimethyl-2,16-di(propan-2-yl)-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone is sourced from PubChem (CID 163105933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).