(2S)-2-amino-4-[(2S)-1-[[(1S,2S,6R,14R)-9-hydroxy-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid

C31H39N3O12 — CID 122681206

IUPAC(2S)-2-amino-4-[(2S)-1-[[(1S,2S,6R,14R)-9-hydroxy-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid
SMILESC[C@H](O)C(=O)NCCC(=O)O[C@@]12CC=C(OC(=O)[C@H](C)OC(=O)C[C@H](N)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCCN(C)[C@@H]2C5
InChIInChI=1S/C31H39N3O12/c1-15(35)27(39)33-11-8-22(37)46-31-10-7-20(44-29(42)16(2)43-23(38)14-18(32)28(40)41)26-30(31)9-4-12-34(3)21(31)13-17-5-6-19(36)25(45-26)24(17)30/h5-7,15-16,18,21,26,35-36H,4,8-14,32H2,1-3H3,(H,33,39)(H,40,41)/t15-,16-,18-,21+,26-,30-,31+/m0/s1
InChIKeyUOBHMMPYHTUOIW-HXELMCQBSA-N
MW645.66 g/mol
LogP-0.23
Rot. Bonds11

About (2S)-2-amino-4-[(2S)-1-[[(1S,2S,6R,14R)-9-hydroxy-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid

(2S)-2-amino-4-[(2S)-1-[[(1S,2S,6R,14R)-9-hydroxy-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 122681206) has the molecular formula C31H39N3O12 and a molecular weight of 645.66 g/mol. Its IUPAC name is (2S)-2-amino-4-[(2S)-1-[[(1S,2S,6R,14R)-9-hydroxy-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[(2S)-1-[[(1S,2S,6R,14R)-9-hydroxy-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid
PubChem CID122681206
Molecular FormulaC31H39N3O12
Molecular Weight645.66 g/mol
Exact Mass645.25
IUPAC Name(2S)-2-amino-4-[(2S)-1-[[(1S,2S,6R,14R)-9-hydroxy-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid
SMILESC[C@H](O)C(=O)NCCC(=O)O[C@@]12CC=C(OC(=O)[C@H](C)OC(=O)C[C@H](N)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCCN(C)[C@@H]2C5
InChIInChI=1S/C31H39N3O12/c1-15(35)27(39)33-11-8-22(37)46-31-10-7-20(44-29(42)16(2)43-23(38)14-18(32)28(40)41)26-30(31)9-4-12-34(3)21(31)13-17-5-6-19(36)25(45-26)24(17)30/h5-7,15-16,18,21,26,35-36H,4,8-14,32H2,1-3H3,(H,33,39)(H,40,41)/t15-,16-,18-,21+,26-,30-,31+/m0/s1
InChIKeyUOBHMMPYHTUOIW-HXELMCQBSA-N
XLogP-0.23
TPSA224.25 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.66
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2S)-2-amino-4-[(2S)-1-[[(1S,2S,6R,14R)-9-hydroxy-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate
CID 129181096
(3S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a-[3-[[(2S)-3-carboxy-2-hydroxypropanoyl]amino]propanoyloxy]-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;methane
CID 160561036
(2S)-4-[[3-[[(4R,4aS)-4a-[3-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]propanoyloxy]-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid
CID 129175363
(2S)-2-amino-5-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid
CID 122681255
[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (3S)-3-amino-4-oxopentanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-methyl-3-phenylpropanoate;[(4R,4aS,7aR,12bS)-9-hydroxy-4a-[3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoyloxy]-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;[(4R,4aS,7aR,12bS)-9-hydroxy-4a-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate;methane
CID 157209052
[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate
CID 129184802
(2S)-2-amino-4-[(2S)-1-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid
CID 129184277
[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate;4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid;[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (3S)-3-amino-4-oxopentanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-4-methyl-2-(2-methylpropanoylamino)pentanoate;[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-methyl-3-phenylpropanoate;[(4R,4aS,7aR,12bS)-9-hydroxy-4a-[3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoyloxy]-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;[(4R,4aS,7aR,12bS)-9-hydroxy-4a-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-(2-methylpropanoylamino)propanoate;methane;bis(2,2,2-trifluoroacetaldehyde)
CID 161253276
(4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-(3-aminopropanoyloxy)propanoate
CID 122670338
(2R,3R)-4-[(2S)-1-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 122681257
[(4R,4aS,7aR,12bS)-9-hydroxy-4a-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate
CID 122683702
(2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 122670781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(2S)-1-[[(1S,2S,6R,14R)-9-hydroxy-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[(2S)-1-[[(1S,2S,6R,14R)-9-hydroxy-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid (CID 122681206) is (2S)-2-amino-4-[(2S)-1-[[(1S,2S,6R,14R)-9-hydroxy-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[(2S)-1-[[(1S,2S,6R,14R)-9-hydroxy-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[(2S)-1-[[(1S,2S,6R,14R)-9-hydroxy-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid is C[C@H](O)C(=O)NCCC(=O)O[C@@]12CC=C(OC(=O)[C@H](C)OC(=O)C[C@H](N)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCCN(C)[C@@H]2C5.
What is the InChIKey of (2S)-2-amino-4-[(2S)-1-[[(1S,2S,6R,14R)-9-hydroxy-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid?
The InChIKey is UOBHMMPYHTUOIW-HXELMCQBSA-N. The full InChI is InChI=1S/C31H39N3O12/c1-15(35)27(39)33-11-8-22(37)46-31-10-7-20(44-29(42)16(2)43-23(38)14-18(32)28(40)41)26-30(31)9-4-12-34(3)21(31)13-17-5-6-19(36)25(45-26)24(17)30/h5-7,15-16,18,21,26,35-36H,4,8-14,32H2,1-3H3,(H,33,39)(H,40,41)/t15-,16-,18-,21+,26-,30-,31+/m0/s1.
What are the key properties of (2S)-2-amino-4-[(2S)-1-[[(1S,2S,6R,14R)-9-hydroxy-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid?
(2S)-2-amino-4-[(2S)-1-[[(1S,2S,6R,14R)-9-hydroxy-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 645.66 g/mol, XLogP of -0.23, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(2S)-1-[[(1S,2S,6R,14R)-9-hydroxy-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 122681206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).