(3S)-4-[2-[[(1S,2R,3R,4S,5R,6R,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methoxycarbonyl]anilino]-3-methyl-4-oxobutanoic acid

C37H52N2O11 — CID 162911426

IUPAC(3S)-4-[2-[[(1S,2R,3R,4S,5R,6R,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methoxycarbonyl]anilino]-3-methyl-4-oxobutanoic acid
SMILESCCN1C[C@]2(COC(=O)c3ccccc3NC(=O)[C@@H](C)CC(=O)O)CC[C@H](OC)[C@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@H]6OC)[C@](O)([C@H]13)[C@@H](OC)[C@H]24
InChIInChI=1S/C37H52N2O11/c1-7-39-17-34(18-50-32(43)20-10-8-9-11-23(20)38-31(42)19(2)14-26(40)41)13-12-25(47-4)36-22-15-21-24(46-3)16-35(44,27(22)28(21)48-5)37(45,33(36)39)30(49-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,44-45H,7,12-18H2,1-6H3,(H,38,42)(H,40,41)/t19-,21+,22+,24+,25-,27+,28-,29+,30-,33+,34-,35+,36-,37+/m0/s1
InChIKeyFCRRDBSGFPBRDY-MATOCDAESA-N
MW700.83 g/mol
LogP2.18
Rot. Bonds12

About (3S)-4-[2-[[(1S,2R,3R,4S,5R,6R,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methoxycarbonyl]anilino]-3-methyl-4-oxobutanoic acid

(3S)-4-[2-[[(1S,2R,3R,4S,5R,6R,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methoxycarbonyl]anilino]-3-methyl-4-oxobutanoic acid (PubChem CID 162911426) has the molecular formula C37H52N2O11 and a molecular weight of 700.83 g/mol. Its IUPAC name is (3S)-4-[2-[[(1S,2R,3R,4S,5R,6R,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methoxycarbonyl]anilino]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[2-[[(1S,2R,3R,4S,5R,6R,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methoxycarbonyl]anilino]-3-methyl-4-oxobutanoic acid
PubChem CID162911426
Molecular FormulaC37H52N2O11
Molecular Weight700.83 g/mol
Exact Mass700.36
IUPAC Name(3S)-4-[2-[[(1S,2R,3R,4S,5R,6R,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methoxycarbonyl]anilino]-3-methyl-4-oxobutanoic acid
SMILESCCN1C[C@]2(COC(=O)c3ccccc3NC(=O)[C@@H](C)CC(=O)O)CC[C@H](OC)[C@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@H]6OC)[C@](O)([C@H]13)[C@@H](OC)[C@H]24
InChIInChI=1S/C37H52N2O11/c1-7-39-17-34(18-50-32(43)20-10-8-9-11-23(20)38-31(42)19(2)14-26(40)41)13-12-25(47-4)36-22-15-21-24(46-3)16-35(44,27(22)28(21)48-5)37(45,33(36)39)30(49-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,44-45H,7,12-18H2,1-6H3,(H,38,42)(H,40,41)/t19-,21+,22+,24+,25-,27+,28-,29+,30-,33+,34-,35+,36-,37+/m0/s1
InChIKeyFCRRDBSGFPBRDY-MATOCDAESA-N
XLogP2.18
TPSA173.32 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.83
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (3S)-4-[2-[[(1S,2R,3R,4S,5R,6R,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methoxycarbonyl]anilino]-3-methyl-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[[(1S,2R,3R,4S,5R,6R,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methoxycarbonyl]anilino]-3-methyl-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[2-[[(1S,2R,3R,4S,5R,6R,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methoxycarbonyl]anilino]-3-methyl-4-oxobutanoic acid (CID 162911426) is (3S)-4-[2-[[(1S,2R,3R,4S,5R,6R,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methoxycarbonyl]anilino]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[2-[[(1S,2R,3R,4S,5R,6R,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methoxycarbonyl]anilino]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[2-[[(1S,2R,3R,4S,5R,6R,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methoxycarbonyl]anilino]-3-methyl-4-oxobutanoic acid is CCN1C[C@]2(COC(=O)c3ccccc3NC(=O)[C@@H](C)CC(=O)O)CC[C@H](OC)[C@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@H]6OC)[C@](O)([C@H]13)[C@@H](OC)[C@H]24.
What is the InChIKey of (3S)-4-[2-[[(1S,2R,3R,4S,5R,6R,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methoxycarbonyl]anilino]-3-methyl-4-oxobutanoic acid?
The InChIKey is FCRRDBSGFPBRDY-MATOCDAESA-N. The full InChI is InChI=1S/C37H52N2O11/c1-7-39-17-34(18-50-32(43)20-10-8-9-11-23(20)38-31(42)19(2)14-26(40)41)13-12-25(47-4)36-22-15-21-24(46-3)16-35(44,27(22)28(21)48-5)37(45,33(36)39)30(49-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,44-45H,7,12-18H2,1-6H3,(H,38,42)(H,40,41)/t19-,21+,22+,24+,25-,27+,28-,29+,30-,33+,34-,35+,36-,37+/m0/s1.
What are the key properties of (3S)-4-[2-[[(1S,2R,3R,4S,5R,6R,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methoxycarbonyl]anilino]-3-methyl-4-oxobutanoic acid?
(3S)-4-[2-[[(1S,2R,3R,4S,5R,6R,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methoxycarbonyl]anilino]-3-methyl-4-oxobutanoic acid has a molecular weight of 700.83 g/mol, XLogP of 2.18, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-[[(1S,2R,3R,4S,5R,6R,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methoxycarbonyl]anilino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 162911426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).