trans-(12S,17S)-12,17-di(propan-2-yl)-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone

C20H36N4O7 — CID 101211203

IUPACtrans-(12S,17S)-12,17-di(propan-2-yl)-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone
SMILESCC(C)[C@@H]1NC(=O)C(=O)N[C@@H](C(C)C)C(=O)NCCOCCOCCOCCNC1=O
InChIInChI=1S/C20H36N4O7/c1-13(2)15-17(25)21-5-7-29-9-11-31-12-10-30-8-6-22-18(26)16(14(3)4)24-20(28)19(27)23-15/h13-16H,5-12H2,1-4H3,(H,21,25)(H,22,26)(H,23,27)(H,24,28)/t15-,16-/m0/s1
InChIKeySBHUKBABBBIXJB-HOTGVXAUSA-N
MW444.53 g/mol
LogP-1.44
Rot. Bonds2

About trans-(12S,17S)-12,17-di(propan-2-yl)-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone

trans-(12S,17S)-12,17-di(propan-2-yl)-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone (PubChem CID 101211203) has the molecular formula C20H36N4O7 and a molecular weight of 444.53 g/mol. Its IUPAC name is trans-(12S,17S)-12,17-di(propan-2-yl)-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone.

Molecular Properties

Compound Nametrans-(12S,17S)-12,17-di(propan-2-yl)-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone
PubChem CID101211203
Molecular FormulaC20H36N4O7
Molecular Weight444.53 g/mol
Exact Mass444.26
IUPAC Nametrans-(12S,17S)-12,17-di(propan-2-yl)-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone
SMILESCC(C)[C@@H]1NC(=O)C(=O)N[C@@H](C(C)C)C(=O)NCCOCCOCCOCCNC1=O
InChIInChI=1S/C20H36N4O7/c1-13(2)15-17(25)21-5-7-29-9-11-31-12-10-30-8-6-22-18(26)16(14(3)4)24-20(28)19(27)23-15/h13-16H,5-12H2,1-4H3,(H,21,25)(H,22,26)(H,23,27)(H,24,28)/t15-,16-/m0/s1
InChIKeySBHUKBABBBIXJB-HOTGVXAUSA-N
XLogP-1.44
TPSA144.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 5-1.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(8S,20S,23S)-8-ethyl-20,23-di(propan-2-yl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacosane-6,9,12,15,18,21,24-heptone
CID 129145683
(9S,12S,24R)-9,12-di(propan-2-yl)-24-(sulfanylmethyl)-1,4-dioxa-7,10,13,19,25-pentazacycloheptacosane-8,11,14,17,20,23,26-heptone
CID 158209292
trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone
CID 101007603
(5S)-4,5-diphenyl-9,18-di(propan-2-yl)-1,3,6,8,11,16-hexazacyclooctadecane-2,7,10,17-tetrone
CID 177436992
3-propan-2-ylpyrrolidin-2-one;(3S)-3-propan-2-ylpyrrolidin-2-one;(3R)-3-propan-2-ylpyrrolidin-2-one
CID 158680886
trans-(12S,17S)-12,17-dibenzyl-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone
CID 101211209
(7S,12S)-6,9,14-trioxo-7-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 133067797
(3S)-5-cyclopropyl-3-propan-2-ylpiperazin-2-one
CID 82407658
2-[(5R,10S,14S)-5-(cyclopropylmethyl)-14-(1-hydroxyethyl)-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide
CID 122544643
(4S,17S)-4,17-di(propan-2-yl)-3,6,15,18-tetrazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-5,16-dione
CID 101248774
2-[(5S,10S,14S)-5-butan-2-yl-14-(1-hydroxyethyl)-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide
CID 122544605
(3R)-3-[(2S)-2-methylbut-3-enyl]pyrrolidin-2-one
CID 163537974

Frequently Asked Questions

What is the IUPAC name of trans-(12S,17S)-12,17-di(propan-2-yl)-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone?
The IUPAC name of trans-(12S,17S)-12,17-di(propan-2-yl)-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone (CID 101211203) is trans-(12S,17S)-12,17-di(propan-2-yl)-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone.
What is the SMILES notation for trans-(12S,17S)-12,17-di(propan-2-yl)-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone?
The canonical SMILES for trans-(12S,17S)-12,17-di(propan-2-yl)-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone is CC(C)[C@@H]1NC(=O)C(=O)N[C@@H](C(C)C)C(=O)NCCOCCOCCOCCNC1=O.
What is the InChIKey of trans-(12S,17S)-12,17-di(propan-2-yl)-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone?
The InChIKey is SBHUKBABBBIXJB-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H36N4O7/c1-13(2)15-17(25)21-5-7-29-9-11-31-12-10-30-8-6-22-18(26)16(14(3)4)24-20(28)19(27)23-15/h13-16H,5-12H2,1-4H3,(H,21,25)(H,22,26)(H,23,27)(H,24,28)/t15-,16-/m0/s1.
What are the key properties of trans-(12S,17S)-12,17-di(propan-2-yl)-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone?
trans-(12S,17S)-12,17-di(propan-2-yl)-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone has a molecular weight of 444.53 g/mol, XLogP of -1.44, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(12S,17S)-12,17-di(propan-2-yl)-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone is sourced from PubChem (CID 101211203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).