(2S)-2-[[(3S)-2,3-diamino-3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]oxy]propanamide

C22H25N5O4 — CID 175087762

IUPAC(2S)-2-[[(3S)-2,3-diamino-3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]oxy]propanamide
SMILESCC1CC2c3c(cc(O[C@@H](C)C(N)=O)cc3C(N)[C@@]2(N)c2ccc3oc(N)nc3c2)O1
InChIInChI=1S/C22H25N5O4/c1-9-5-14-18-13(7-12(8-17(18)29-9)30-10(2)20(24)28)19(23)22(14,26)11-3-4-16-15(6-11)27-21(25)31-16/h3-4,6-10,14,19H,5,23,26H2,1-2H3,(H2,24,28)(H2,25,27)/t9?,10-,14?,19?,22+/m0/s1
InChIKeyUCQVICKVBLNXNH-WFRIGFAASA-N
MW423.47 g/mol
LogP1.78
Rot. Bonds4

About (2S)-2-[[(3S)-2,3-diamino-3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]oxy]propanamide

(2S)-2-[[(3S)-2,3-diamino-3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]oxy]propanamide (PubChem CID 175087762) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is (2S)-2-[[(3S)-2,3-diamino-3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]oxy]propanamide.

Molecular Properties

Compound Name(2S)-2-[[(3S)-2,3-diamino-3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]oxy]propanamide
PubChem CID175087762
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name(2S)-2-[[(3S)-2,3-diamino-3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]oxy]propanamide
SMILESCC1CC2c3c(cc(O[C@@H](C)C(N)=O)cc3C(N)[C@@]2(N)c2ccc3oc(N)nc3c2)O1
InChIInChI=1S/C22H25N5O4/c1-9-5-14-18-13(7-12(8-17(18)29-9)30-10(2)20(24)28)19(23)22(14,26)11-3-4-16-15(6-11)27-21(25)31-16/h3-4,6-10,14,19H,5,23,26H2,1-2H3,(H2,24,28)(H2,25,27)/t9?,10-,14?,19?,22+/m0/s1
InChIKeyUCQVICKVBLNXNH-WFRIGFAASA-N
XLogP1.78
TPSA165.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(3S)-2,3-diamino-3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]oxy]propanamide with MolForge

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Related Compounds

(3R,6R)-2,3-diamino-3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-ol
CID 175082136
5-[(10R)-10-methyl-6-propan-2-yloxy-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-1,3-benzoxazol-2-amine
CID 155032576
(2S)-2-[[2-(2-amino-[1,3]oxazolo[4,5-b]pyridin-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]propanamide
CID 126699982
(2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]oxy]propanoic acid
CID 175086668
2-(7-aminoquinolin-3-yl)oxypropanamide
CID 142157932
1-(2-amino-1,3-benzoxazol-5-yl)propan-1-one
CID 15750383
(2R)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]propanamide
CID 126700663
(2S)-2-[[2-(3-amino-1,2,4-benzotriazin-7-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
CID 126699994
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-phenoxypropanamide
CID 86930482
2-amino-1,3-benzoxazole-5-carbaldehyde
CID 75488501
2-(7-methylquinolin-3-yl)oxypropanamide
CID 58806284
2-[(5-amino-1,3-benzoxazol-2-yl)amino]propanamide
CID 79885752

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-2,3-diamino-3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]oxy]propanamide?
The IUPAC name of (2S)-2-[[(3S)-2,3-diamino-3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]oxy]propanamide (CID 175087762) is (2S)-2-[[(3S)-2,3-diamino-3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]oxy]propanamide.
What is the SMILES notation for (2S)-2-[[(3S)-2,3-diamino-3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]oxy]propanamide?
The canonical SMILES for (2S)-2-[[(3S)-2,3-diamino-3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]oxy]propanamide is CC1CC2c3c(cc(O[C@@H](C)C(N)=O)cc3C(N)[C@@]2(N)c2ccc3oc(N)nc3c2)O1.
What is the InChIKey of (2S)-2-[[(3S)-2,3-diamino-3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]oxy]propanamide?
The InChIKey is UCQVICKVBLNXNH-WFRIGFAASA-N. The full InChI is InChI=1S/C22H25N5O4/c1-9-5-14-18-13(7-12(8-17(18)29-9)30-10(2)20(24)28)19(23)22(14,26)11-3-4-16-15(6-11)27-21(25)31-16/h3-4,6-10,14,19H,5,23,26H2,1-2H3,(H2,24,28)(H2,25,27)/t9?,10-,14?,19?,22+/m0/s1.
What are the key properties of (2S)-2-[[(3S)-2,3-diamino-3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]oxy]propanamide?
(2S)-2-[[(3S)-2,3-diamino-3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]oxy]propanamide has a molecular weight of 423.47 g/mol, XLogP of 1.78, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-2,3-diamino-3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]oxy]propanamide is sourced from PubChem (CID 175087762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).