(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

C34H45N5O8 — CID 133076867

IUPAC(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
SMILESCOc1ccc(OCCNC(=O)[C@@H]2CC(=O)NC3(CCCCC3)C(=O)N[C@H](C(C)C)C(=O)NCCOc3ccccc3C(=O)N2)cc1
InChIInChI=1S/C34H45N5O8/c1-22(2)29-32(43)36-18-20-47-27-10-6-5-9-25(27)30(41)37-26(21-28(40)39-34(33(44)38-29)15-7-4-8-16-34)31(42)35-17-19-46-24-13-11-23(45-3)12-14-24/h5-6,9-14,22,26,29H,4,7-8,15-21H2,1-3H3,(H,35,42)(H,36,43)(H,37,41)(H,38,44)(H,39,40)/t26-,29+/m0/s1
InChIKeyQPXZNBGTXFUPTD-LITSAYRRSA-N
MW651.76 g/mol
LogP1.85
Rot. Bonds7

About (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

(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 (PubChem CID 133076867) has the molecular formula C34H45N5O8 and a molecular weight of 651.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133076867
Molecular FormulaC34H45N5O8
Molecular Weight651.76 g/mol
Exact Mass651.33
IUPAC Name(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
SMILESCOc1ccc(OCCNC(=O)[C@@H]2CC(=O)NC3(CCCCC3)C(=O)N[C@H](C(C)C)C(=O)NCCOc3ccccc3C(=O)N2)cc1
InChIInChI=1S/C34H45N5O8/c1-22(2)29-32(43)36-18-20-47-27-10-6-5-9-25(27)30(41)37-26(21-28(40)39-34(33(44)38-29)15-7-4-8-16-34)31(42)35-17-19-46-24-13-11-23(45-3)12-14-24/h5-6,9-14,22,26,29H,4,7-8,15-21H2,1-3H3,(H,35,42)(H,36,43)(H,37,41)(H,38,44)(H,39,40)/t26-,29+/m0/s1
InChIKeyQPXZNBGTXFUPTD-LITSAYRRSA-N
XLogP1.85
TPSA173.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.76
LogP ≤ 51.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 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-[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
(8R,12S)-N-[2-(4-fluorophenoxy)ethyl]-7,10,14-trioxo-8-propan-2-yl-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074803
(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
(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
(8S,15S)-8-benzyl-N-[2-(4-methoxyphenyl)ethyl]-7,10,13,17-tetraoxospiro[2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-11,1'-cyclopentane]-15-carboxamide
CID 133077314
(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
(8S,15S)-8-benzyl-N-[2-(2,4-dimethylphenoxy)ethyl]-7,10,13,17-tetraoxospiro[2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-11,1'-cyclohexane]-15-carboxamide
CID 133078693
(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
(7S,11S)-N-[2-(4-methoxyphenoxy)ethyl]-5,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076409
(7S,11S)-N-[2-(4-chlorophenoxy)ethyl]-7-[(4-hydroxyphenyl)methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078801
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(OCCNC(=O)[C@@H]2CC(=O)NC3(CCCCC3)C(=O)N[C@H](C(C)C)C(=O)NCCOc3ccccc3C(=O)N2)cc1.
What is the InChIKey of (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?
The InChIKey is QPXZNBGTXFUPTD-LITSAYRRSA-N. The full InChI is InChI=1S/C34H45N5O8/c1-22(2)29-32(43)36-18-20-47-27-10-6-5-9-25(27)30(41)37-26(21-28(40)39-34(33(44)38-29)15-7-4-8-16-34)31(42)35-17-19-46-24-13-11-23(45-3)12-14-24/h5-6,9-14,22,26,29H,4,7-8,15-21H2,1-3H3,(H,35,42)(H,36,43)(H,37,41)(H,38,44)(H,39,40)/t26-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 651.76 g/mol, XLogP of 1.85, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133076867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).