(5S)-4,5-diphenyl-9,18-di(propan-2-yl)-1,3,6,8,11,16-hexazacyclooctadecane-2,7,10,17-tetrone

C30H42N6O4 — CID 177436992

IUPAC(5S)-4,5-diphenyl-9,18-di(propan-2-yl)-1,3,6,8,11,16-hexazacyclooctadecane-2,7,10,17-tetrone
SMILESCC(C)C1NC(=O)NC(c2ccccc2)[C@H](c2ccccc2)NC(=O)NC(C(C)C)C(=O)NCCCCNC1=O
InChIInChI=1S/C30H42N6O4/c1-19(2)23-27(37)31-17-11-12-18-32-28(38)24(20(3)4)34-30(40)36-26(22-15-9-6-10-16-22)25(35-29(39)33-23)21-13-7-5-8-14-21/h5-10,13-16,19-20,23-26H,11-12,17-18H2,1-4H3,(H,31,37)(H,32,38)(H2,33,35,39)(H2,34,36,40)/t23?,24?,25-,26?/m0/s1
InChIKeyLXBGONDPMRNIHY-BBJQCEGISA-N
MW550.70 g/mol
LogP3.14
Rot. Bonds4

About (5S)-4,5-diphenyl-9,18-di(propan-2-yl)-1,3,6,8,11,16-hexazacyclooctadecane-2,7,10,17-tetrone

(5S)-4,5-diphenyl-9,18-di(propan-2-yl)-1,3,6,8,11,16-hexazacyclooctadecane-2,7,10,17-tetrone (PubChem CID 177436992) has the molecular formula C30H42N6O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is (5S)-4,5-diphenyl-9,18-di(propan-2-yl)-1,3,6,8,11,16-hexazacyclooctadecane-2,7,10,17-tetrone.

Molecular Properties

Compound Name(5S)-4,5-diphenyl-9,18-di(propan-2-yl)-1,3,6,8,11,16-hexazacyclooctadecane-2,7,10,17-tetrone
PubChem CID177436992
Molecular FormulaC30H42N6O4
Molecular Weight550.70 g/mol
Exact Mass550.33
IUPAC Name(5S)-4,5-diphenyl-9,18-di(propan-2-yl)-1,3,6,8,11,16-hexazacyclooctadecane-2,7,10,17-tetrone
SMILESCC(C)C1NC(=O)NC(c2ccccc2)[C@H](c2ccccc2)NC(=O)NC(C(C)C)C(=O)NCCCCNC1=O
InChIInChI=1S/C30H42N6O4/c1-19(2)23-27(37)31-17-11-12-18-32-28(38)24(20(3)4)34-30(40)36-26(22-15-9-6-10-16-22)25(35-29(39)33-23)21-13-7-5-8-14-21/h5-10,13-16,19-20,23-26H,11-12,17-18H2,1-4H3,(H,31,37)(H,32,38)(H2,33,35,39)(H2,34,36,40)/t23?,24?,25-,26?/m0/s1
InChIKeyLXBGONDPMRNIHY-BBJQCEGISA-N
XLogP3.14
TPSA140.46 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 53.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-4,5-diphenyl-9,18-di(propan-2-yl)-1,3,6,8,11,16-hexazacyclooctadecane-2,7,10,17-tetrone?
The IUPAC name of (5S)-4,5-diphenyl-9,18-di(propan-2-yl)-1,3,6,8,11,16-hexazacyclooctadecane-2,7,10,17-tetrone (CID 177436992) is (5S)-4,5-diphenyl-9,18-di(propan-2-yl)-1,3,6,8,11,16-hexazacyclooctadecane-2,7,10,17-tetrone.
What is the SMILES notation for (5S)-4,5-diphenyl-9,18-di(propan-2-yl)-1,3,6,8,11,16-hexazacyclooctadecane-2,7,10,17-tetrone?
The canonical SMILES for (5S)-4,5-diphenyl-9,18-di(propan-2-yl)-1,3,6,8,11,16-hexazacyclooctadecane-2,7,10,17-tetrone is CC(C)C1NC(=O)NC(c2ccccc2)[C@H](c2ccccc2)NC(=O)NC(C(C)C)C(=O)NCCCCNC1=O.
What is the InChIKey of (5S)-4,5-diphenyl-9,18-di(propan-2-yl)-1,3,6,8,11,16-hexazacyclooctadecane-2,7,10,17-tetrone?
The InChIKey is LXBGONDPMRNIHY-BBJQCEGISA-N. The full InChI is InChI=1S/C30H42N6O4/c1-19(2)23-27(37)31-17-11-12-18-32-28(38)24(20(3)4)34-30(40)36-26(22-15-9-6-10-16-22)25(35-29(39)33-23)21-13-7-5-8-14-21/h5-10,13-16,19-20,23-26H,11-12,17-18H2,1-4H3,(H,31,37)(H,32,38)(H2,33,35,39)(H2,34,36,40)/t23?,24?,25-,26?/m0/s1.
What are the key properties of (5S)-4,5-diphenyl-9,18-di(propan-2-yl)-1,3,6,8,11,16-hexazacyclooctadecane-2,7,10,17-tetrone?
(5S)-4,5-diphenyl-9,18-di(propan-2-yl)-1,3,6,8,11,16-hexazacyclooctadecane-2,7,10,17-tetrone has a molecular weight of 550.70 g/mol, XLogP of 3.14, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4,5-diphenyl-9,18-di(propan-2-yl)-1,3,6,8,11,16-hexazacyclooctadecane-2,7,10,17-tetrone is sourced from PubChem (CID 177436992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).