(2S,5S,7R)-5-propan-2-yloxy-3,30-dioxa-1,8,18-triazanonacyclo[13.12.2.12,7.02,5.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-17-one

C28H23N3O4 — CID 171457730

IUPAC(2S,5S,7R)-5-propan-2-yloxy-3,30-dioxa-1,8,18-triazanonacyclo[13.12.2.12,7.02,5.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-17-one
SMILESCC(C)O[C@@]12CO[C@]13O[C@H](C2)n1c2ccccc2c2c4c(c5c6ccccc6n3c5c21)CNC4=O
InChIInChI=1S/C28H23N3O4/c1-14(2)34-27-11-20-30-18-9-5-3-7-15(18)22-23-17(12-29-26(23)32)21-16-8-4-6-10-19(16)31(25(21)24(22)30)28(27,35-20)33-13-27/h3-10,14,20H,11-13H2,1-2H3,(H,29,32)/t20-,27+,28+/m1/s1
InChIKeyHIZVHPQJUVLKBD-ANFLZCCJSA-N
MW465.51 g/mol
LogP4.88
Rot. Bonds2

About (2S,5S,7R)-5-propan-2-yloxy-3,30-dioxa-1,8,18-triazanonacyclo[13.12.2.12,7.02,5.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-17-one

(2S,5S,7R)-5-propan-2-yloxy-3,30-dioxa-1,8,18-triazanonacyclo[13.12.2.12,7.02,5.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-17-one (PubChem CID 171457730) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is (2S,5S,7R)-5-propan-2-yloxy-3,30-dioxa-1,8,18-triazanonacyclo[13.12.2.12,7.02,5.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-17-one.

Molecular Properties

Compound Name(2S,5S,7R)-5-propan-2-yloxy-3,30-dioxa-1,8,18-triazanonacyclo[13.12.2.12,7.02,5.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-17-one
PubChem CID171457730
Molecular FormulaC28H23N3O4
Molecular Weight465.51 g/mol
Exact Mass465.17
IUPAC Name(2S,5S,7R)-5-propan-2-yloxy-3,30-dioxa-1,8,18-triazanonacyclo[13.12.2.12,7.02,5.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-17-one
SMILESCC(C)O[C@@]12CO[C@]13O[C@H](C2)n1c2ccccc2c2c4c(c5c6ccccc6n3c5c21)CNC4=O
InChIInChI=1S/C28H23N3O4/c1-14(2)34-27-11-20-30-18-9-5-3-7-15(18)22-23-17(12-29-26(23)32)21-16-8-4-6-10-19(16)31(25(21)24(22)30)28(27,35-20)33-13-27/h3-10,14,20H,11-13H2,1-2H3,(H,29,32)/t20-,27+,28+/m1/s1
InChIKeyHIZVHPQJUVLKBD-ANFLZCCJSA-N
XLogP4.88
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,5S,7R)-5-propan-2-yloxy-3,30-dioxa-1,8,18-triazanonacyclo[13.12.2.12,7.02,5.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-17-one with MolForge

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Related Compounds

methyl (15R,16S,18S)-15,16-dimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboperoxoate
CID 57122052
(15S,16S)-15-ethynyl-16-hydroxy-16-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
CID 142016313
(15S,16S)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid
CID 138513678
16-(hydroxymethyl)-16-methoxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
CID 10115032
(2S,3S,4S,6R)-3-methoxy-2,4-dimethyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 59050372
(5S,15'S,18'R)-3,15'-dimethylspiro[1,3-oxazolidine-5,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-2,3',4-trione
CID 162486099
(2R,3R,4R,6R)-4-amino-3-hydroxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 163084012
N-(3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl)acetamide
CID 15625654
(16R)-16-amino-N,15-dimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxamide;methyl (16R)-16-amino-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate
CID 159411289
2-[[(15S,16R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbonyl]amino]ethyl prop-2-enoate
CID 138513664
2-amino-N-[(2R,6S)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylpropanamide
CID 11756990
(2S,3S,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 86306248

Frequently Asked Questions

What is the IUPAC name of (2S,5S,7R)-5-propan-2-yloxy-3,30-dioxa-1,8,18-triazanonacyclo[13.12.2.12,7.02,5.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-17-one?
The IUPAC name of (2S,5S,7R)-5-propan-2-yloxy-3,30-dioxa-1,8,18-triazanonacyclo[13.12.2.12,7.02,5.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-17-one (CID 171457730) is (2S,5S,7R)-5-propan-2-yloxy-3,30-dioxa-1,8,18-triazanonacyclo[13.12.2.12,7.02,5.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-17-one.
What is the SMILES notation for (2S,5S,7R)-5-propan-2-yloxy-3,30-dioxa-1,8,18-triazanonacyclo[13.12.2.12,7.02,5.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-17-one?
The canonical SMILES for (2S,5S,7R)-5-propan-2-yloxy-3,30-dioxa-1,8,18-triazanonacyclo[13.12.2.12,7.02,5.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-17-one is CC(C)O[C@@]12CO[C@]13O[C@H](C2)n1c2ccccc2c2c4c(c5c6ccccc6n3c5c21)CNC4=O.
What is the InChIKey of (2S,5S,7R)-5-propan-2-yloxy-3,30-dioxa-1,8,18-triazanonacyclo[13.12.2.12,7.02,5.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-17-one?
The InChIKey is HIZVHPQJUVLKBD-ANFLZCCJSA-N. The full InChI is InChI=1S/C28H23N3O4/c1-14(2)34-27-11-20-30-18-9-5-3-7-15(18)22-23-17(12-29-26(23)32)21-16-8-4-6-10-19(16)31(25(21)24(22)30)28(27,35-20)33-13-27/h3-10,14,20H,11-13H2,1-2H3,(H,29,32)/t20-,27+,28+/m1/s1.
What are the key properties of (2S,5S,7R)-5-propan-2-yloxy-3,30-dioxa-1,8,18-triazanonacyclo[13.12.2.12,7.02,5.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-17-one?
(2S,5S,7R)-5-propan-2-yloxy-3,30-dioxa-1,8,18-triazanonacyclo[13.12.2.12,7.02,5.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-17-one has a molecular weight of 465.51 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,7R)-5-propan-2-yloxy-3,30-dioxa-1,8,18-triazanonacyclo[13.12.2.12,7.02,5.08,29.09,14.016,20.021,28.022,27]triaconta-9,11,13,15,20,22,24,26,28-nonaen-17-one is sourced from PubChem (CID 171457730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).