2-[[(3R,4S,7S,10S,11R)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]amino]acetic acid

C21H30N4O8 — CID 10367264

IUPAC2-[[(3R,4S,7S,10S,11R)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]amino]acetic acid
SMILESCC[C@@]1(C)Oc2cc(ccc2O)[C@@H](O)[C@H](NC)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)NCC(=O)O
InChIInChI=1S/C21H30N4O8/c1-5-21(3)17(20(32)23-9-14(27)28)25-18(30)10(2)24-19(31)15(22-4)16(29)11-6-7-12(26)13(8-11)33-21/h6-8,10,15-17,22,26,29H,5,9H2,1-4H3,(H,23,32)(H,24,31)(H,25,30)(H,27,28)/t10-,15-,16+,17+,21+/m0/s1
InChIKeyXAJYTGHEDODUTC-KILRJQPKSA-N
MW466.49 g/mol
LogP-1.24
Rot. Bonds5

About 2-[[(3R,4S,7S,10S,11R)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]amino]acetic acid

2-[[(3R,4S,7S,10S,11R)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]amino]acetic acid (PubChem CID 10367264) has the molecular formula C21H30N4O8 and a molecular weight of 466.49 g/mol. Its IUPAC name is 2-[[(3R,4S,7S,10S,11R)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3R,4S,7S,10S,11R)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]amino]acetic acid
PubChem CID10367264
Molecular FormulaC21H30N4O8
Molecular Weight466.49 g/mol
Exact Mass466.21
IUPAC Name2-[[(3R,4S,7S,10S,11R)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]amino]acetic acid
SMILESCC[C@@]1(C)Oc2cc(ccc2O)[C@@H](O)[C@H](NC)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)NCC(=O)O
InChIInChI=1S/C21H30N4O8/c1-5-21(3)17(20(32)23-9-14(27)28)25-18(30)10(2)24-19(31)15(22-4)16(29)11-6-7-12(26)13(8-11)33-21/h6-8,10,15-17,22,26,29H,5,9H2,1-4H3,(H,23,32)(H,24,31)(H,25,30)(H,27,28)/t10-,15-,16+,17+,21+/m0/s1
InChIKeyXAJYTGHEDODUTC-KILRJQPKSA-N
XLogP-1.24
TPSA186.32 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.49
LogP ≤ 5-1.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[(3R,4S,7S,10S,11R)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4S,7S,10S,11R)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(3R,4S,7S,10S,11R)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]amino]acetic acid (CID 10367264) is 2-[[(3R,4S,7S,10S,11R)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3R,4S,7S,10S,11R)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(3R,4S,7S,10S,11R)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]amino]acetic acid is CC[C@@]1(C)Oc2cc(ccc2O)[C@@H](O)[C@H](NC)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(3R,4S,7S,10S,11R)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]amino]acetic acid?
The InChIKey is XAJYTGHEDODUTC-KILRJQPKSA-N. The full InChI is InChI=1S/C21H30N4O8/c1-5-21(3)17(20(32)23-9-14(27)28)25-18(30)10(2)24-19(31)15(22-4)16(29)11-6-7-12(26)13(8-11)33-21/h6-8,10,15-17,22,26,29H,5,9H2,1-4H3,(H,23,32)(H,24,31)(H,25,30)(H,27,28)/t10-,15-,16+,17+,21+/m0/s1.
What are the key properties of 2-[[(3R,4S,7S,10S,11R)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]amino]acetic acid?
2-[[(3R,4S,7S,10S,11R)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]amino]acetic acid has a molecular weight of 466.49 g/mol, XLogP of -1.24, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4S,7S,10S,11R)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 10367264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).