(7R,14S)-14-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-6,9,12,16-tetrone

C31H45N5O7 — CID 133079960

IUPAC(7R,14S)-14-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-6,9,12,16-tetrone
SMILESCOC[C@@H]1CCCN1C(=O)[C@@H]1CC(=O)NC2(CCCCC2)C(=O)N[C@H](C(C)C)C(=O)NCCOc2ccccc2C(=O)N1
InChIInChI=1S/C31H45N5O7/c1-20(2)26-28(39)32-15-17-43-24-12-6-5-11-22(24)27(38)33-23(29(40)36-16-9-10-21(36)19-42-3)18-25(37)35-31(30(41)34-26)13-7-4-8-14-31/h5-6,11-12,20-21,23,26H,4,7-10,13-19H2,1-3H3,(H,32,39)(H,33,38)(H,34,41)(H,35,37)/t21-,23-,26+/m0/s1
InChIKeyXWTWHZDELAFYDQ-RZPFDVGOSA-N
MW599.73 g/mol
LogP1.28
Rot. Bonds4

About (7R,14S)-14-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-6,9,12,16-tetrone

(7R,14S)-14-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-6,9,12,16-tetrone (PubChem CID 133079960) has the molecular formula C31H45N5O7 and a molecular weight of 599.73 g/mol. Its IUPAC name is (7R,14S)-14-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-6,9,12,16-tetrone.

Molecular Properties

Compound Name(7R,14S)-14-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-6,9,12,16-tetrone
PubChem CID133079960
Molecular FormulaC31H45N5O7
Molecular Weight599.73 g/mol
Exact Mass599.33
IUPAC Name(7R,14S)-14-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-6,9,12,16-tetrone
SMILESCOC[C@@H]1CCCN1C(=O)[C@@H]1CC(=O)NC2(CCCCC2)C(=O)N[C@H](C(C)C)C(=O)NCCOc2ccccc2C(=O)N1
InChIInChI=1S/C31H45N5O7/c1-20(2)26-28(39)32-15-17-43-24-12-6-5-11-22(24)27(38)33-23(29(40)36-16-9-10-21(36)19-42-3)18-25(37)35-31(30(41)34-26)13-7-4-8-14-31/h5-6,11-12,20-21,23,26H,4,7-10,13-19H2,1-3H3,(H,32,39)(H,33,38)(H,34,41)(H,35,37)/t21-,23-,26+/m0/s1
InChIKeyXWTWHZDELAFYDQ-RZPFDVGOSA-N
XLogP1.28
TPSA155.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.73
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (7R,14S)-14-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-6,9,12,16-tetrone with MolForge

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Related Compounds

(7R,14S)-N-(3-methoxypropyl)-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide
CID 133077365
(7R,14S)-N-[2-(4-methoxyphenoxy)ethyl]-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide
CID 133076867
(8S,13S)-8-[(1R)-1-hydroxyethyl]-13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-7,10,15-trione
CID 133075383
(7R,14S)-N-[4-(dimethylamino)butyl]-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide
CID 133076031
(7R,14S)-6,9,12,16-tetraoxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide
CID 133075903
(11S)-6,9,13-trioxospiro[2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,1'-cyclopentane]-11-carboxylic acid
CID 110164200
(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
(4S,7R,14S)-4-methyl-N-(2-morpholin-4-ylethyl)-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclopentane]-14-carboxamide
CID 133076708
(7R,14S)-11-methyl-7-propan-2-yl-14-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone
CID 133075155
2-[(7R,10S,14S)-14-(4-methyl-1,4-diazepane-1-carbonyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-10-yl]acetamide
CID 133078992
(7S,12S)-7-[(4-hydroxyphenyl)methyl]-12-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
CID 133076027
(7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133067663

Frequently Asked Questions

What is the IUPAC name of (7R,14S)-14-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-6,9,12,16-tetrone?
The IUPAC name of (7R,14S)-14-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-6,9,12,16-tetrone (CID 133079960) is (7R,14S)-14-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-6,9,12,16-tetrone.
What is the SMILES notation for (7R,14S)-14-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-6,9,12,16-tetrone?
The canonical SMILES for (7R,14S)-14-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-6,9,12,16-tetrone is COC[C@@H]1CCCN1C(=O)[C@@H]1CC(=O)NC2(CCCCC2)C(=O)N[C@H](C(C)C)C(=O)NCCOc2ccccc2C(=O)N1.
What is the InChIKey of (7R,14S)-14-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-6,9,12,16-tetrone?
The InChIKey is XWTWHZDELAFYDQ-RZPFDVGOSA-N. The full InChI is InChI=1S/C31H45N5O7/c1-20(2)26-28(39)32-15-17-43-24-12-6-5-11-22(24)27(38)33-23(29(40)36-16-9-10-21(36)19-42-3)18-25(37)35-31(30(41)34-26)13-7-4-8-14-31/h5-6,11-12,20-21,23,26H,4,7-10,13-19H2,1-3H3,(H,32,39)(H,33,38)(H,34,41)(H,35,37)/t21-,23-,26+/m0/s1.
What are the key properties of (7R,14S)-14-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-6,9,12,16-tetrone?
(7R,14S)-14-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-6,9,12,16-tetrone has a molecular weight of 599.73 g/mol, XLogP of 1.28, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,14S)-14-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-6,9,12,16-tetrone is sourced from PubChem (CID 133079960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).