(9S,12S,15S)-9-amino-12-[(1R)-1-hydroxyethyl]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid

C22H25N3O6 — CID 102507420

IUPAC(9S,12S,15S)-9-amino-12-[(1R)-1-hydroxyethyl]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@@H](N)Cc2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C22H25N3O6/c1-12(26)19-21(28)24-18(22(29)30)11-13-5-7-15(8-6-13)31-16-4-2-3-14(9-16)10-17(23)20(27)25-19/h2-9,12,17-19,26H,10-11,23H2,1H3,(H,24,28)(H,25,27)(H,29,30)/t12-,17+,18+,19+/m1/s1
InChIKeyGYRTWIPDLYTFSG-JNPHEJMOSA-N
MW427.46 g/mol
LogP0.34
Rot. Bonds2

About (9S,12S,15S)-9-amino-12-[(1R)-1-hydroxyethyl]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid

(9S,12S,15S)-9-amino-12-[(1R)-1-hydroxyethyl]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid (PubChem CID 102507420) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is (9S,12S,15S)-9-amino-12-[(1R)-1-hydroxyethyl]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid.

Molecular Properties

Compound Name(9S,12S,15S)-9-amino-12-[(1R)-1-hydroxyethyl]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid
PubChem CID102507420
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name(9S,12S,15S)-9-amino-12-[(1R)-1-hydroxyethyl]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@@H](N)Cc2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C22H25N3O6/c1-12(26)19-21(28)24-18(22(29)30)11-13-5-7-15(8-6-13)31-16-4-2-3-14(9-16)10-17(23)20(27)25-19/h2-9,12,17-19,26H,10-11,23H2,1H3,(H,24,28)(H,25,27)(H,29,30)/t12-,17+,18+,19+/m1/s1
InChIKeyGYRTWIPDLYTFSG-JNPHEJMOSA-N
XLogP0.34
TPSA150.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (9S,12S,15S)-9-amino-12-[(1R)-1-hydroxyethyl]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid with MolForge

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Related Compounds

(9S,12S,15S)-15-amino-12-[carboxy(hydroxy)methyl]-20-hydroxy-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid
CID 163056131
(9S,12S,15S)-15-amino-12-(2-amino-1-hydroxy-2-oxoethyl)-20-methoxy-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid
CID 162993478
9-amino-12-[3-(diaminomethylideneamino)-1,2-dihydroxypropyl]-4-hydroxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid
CID 72808487
(9S,12S,15R)-15-acetamido-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carboxylic acid
CID 15975425
(14S,17S,20S,23R)-14-amino-17-[(2R)-butan-2-yl]-9,32-dihydroxy-15,18,21-trioxo-2-oxa-16,19,22-triazapentacyclo[23.2.2.13,7.15,20.18,12]dotriaconta-1(27),3,5,7(32),8,10,12(31),25,28-nonaene-23-carboxylic acid
CID 162937762
(12S,15S)-12-(2-methoxy-2-oxoethyl)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid
CID 138550129
(8S,11S,14S)-14-amino-11-[(2R)-butan-2-yl]-3,4,19-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene-8-carboxylic acid
CID 101241264
(8S,11S,14S)-17-acetyloxy-14-amino-11-[(2R)-3-amino-2-hydroxypropyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxylic acid
CID 69227516
(7S,10S,16S,19S,22S,25S,28S)-28-amino-10,19-bis(2-carboxyethyl)-25-(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-22-methyl-9,12,15,18,21,24,27-heptaoxo-2-oxa-5-thia-8,11,14,17,20,23,26-heptazabicyclo[28.2.2]tetratriaconta-1(32),30,33-triene-7-carboxylic acid
CID 171345881
(10S,13S,16S)-6-hydroxy-10-[(1R)-1-hydroxyethyl]-13-methyl-N-(oxan-4-ylmethyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
CID 166617626
methyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate
CID 66846961
(9S,12S)-19,20-dibromo-4-hydroxy-12-[(1R)-1-hydroxyethyl]-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid;methyl (9S,12S)-9-amino-19,20-dibromo-4-hydroxy-12-[(1R)-1-hydroxyethyl]-5-iodo-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-9-amino-19,20-dibromo-4-hydroxy-5-iodo-10,13-dioxo-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-19,20-dibromo-4-hydroxy-5-iodo-10,13-dioxo-9-(phenylmethoxycarbonylamino)-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate;methyl (9S,12S)-19,20-dibromo-4-hydroxy-5-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-12-[(1S)-1-phenylmethoxyethyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylate
CID 157418100

Frequently Asked Questions

What is the IUPAC name of (9S,12S,15S)-9-amino-12-[(1R)-1-hydroxyethyl]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid?
The IUPAC name of (9S,12S,15S)-9-amino-12-[(1R)-1-hydroxyethyl]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid (CID 102507420) is (9S,12S,15S)-9-amino-12-[(1R)-1-hydroxyethyl]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid.
What is the SMILES notation for (9S,12S,15S)-9-amino-12-[(1R)-1-hydroxyethyl]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid?
The canonical SMILES for (9S,12S,15S)-9-amino-12-[(1R)-1-hydroxyethyl]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid is C[C@@H](O)[C@@H]1NC(=O)[C@@H](N)Cc2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)O)NC1=O.
What is the InChIKey of (9S,12S,15S)-9-amino-12-[(1R)-1-hydroxyethyl]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid?
The InChIKey is GYRTWIPDLYTFSG-JNPHEJMOSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-12(26)19-21(28)24-18(22(29)30)11-13-5-7-15(8-6-13)31-16-4-2-3-14(9-16)10-17(23)20(27)25-19/h2-9,12,17-19,26H,10-11,23H2,1H3,(H,24,28)(H,25,27)(H,29,30)/t12-,17+,18+,19+/m1/s1.
What are the key properties of (9S,12S,15S)-9-amino-12-[(1R)-1-hydroxyethyl]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid?
(9S,12S,15S)-9-amino-12-[(1R)-1-hydroxyethyl]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid has a molecular weight of 427.46 g/mol, XLogP of 0.34, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12S,15S)-9-amino-12-[(1R)-1-hydroxyethyl]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid is sourced from PubChem (CID 102507420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).