(3S,4R)-2-[[3-[3-(dimethylamino)-5-[[[3-(dimethylamino)-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-hydroxymethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C46H66N6O7 — CID 163870695

IUPAC(3S,4R)-2-[[3-[3-(dimethylamino)-5-[[[3-(dimethylamino)-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-hydroxymethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(CN2OC(CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H](C2C)C3(C)C)cccc1-c1cc(C(O)NC(CN(C)C)C(=O)N(C)c2ccccc2)cc(N(C)C)c1
InChIInChI=1S/C46H66N6O7/c1-27-36-22-32(46(36,3)4)23-37(27)47-44(56)41-40(28(2)54)39(26-53)59-52(41)24-29-15-14-18-35(42(29)58-10)30-19-31(21-34(20-30)50(7)8)43(55)48-38(25-49(5)6)45(57)51(9)33-16-12-11-13-17-33/h11-21,27-28,32,36-41,43,48,53-55H,22-26H2,1-10H3,(H,47,56)/t27?,28-,32+,36-,37-,38?,39?,40+,41-,43?/m0/s1
InChIKeyPKNMGTNPNZUEMF-AGXSMRMOSA-N
MW815.07 g/mol
LogP4.26
Rot. Bonds16

About (3S,4R)-2-[[3-[3-(dimethylamino)-5-[[[3-(dimethylamino)-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-hydroxymethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R)-2-[[3-[3-(dimethylamino)-5-[[[3-(dimethylamino)-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-hydroxymethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 163870695) has the molecular formula C46H66N6O7 and a molecular weight of 815.07 g/mol. Its IUPAC name is (3S,4R)-2-[[3-[3-(dimethylamino)-5-[[[3-(dimethylamino)-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-hydroxymethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-2-[[3-[3-(dimethylamino)-5-[[[3-(dimethylamino)-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-hydroxymethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID163870695
Molecular FormulaC46H66N6O7
Molecular Weight815.07 g/mol
Exact Mass814.50
IUPAC Name(3S,4R)-2-[[3-[3-(dimethylamino)-5-[[[3-(dimethylamino)-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-hydroxymethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(CN2OC(CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H](C2C)C3(C)C)cccc1-c1cc(C(O)NC(CN(C)C)C(=O)N(C)c2ccccc2)cc(N(C)C)c1
InChIInChI=1S/C46H66N6O7/c1-27-36-22-32(46(36,3)4)23-37(27)47-44(56)41-40(28(2)54)39(26-53)59-52(41)24-29-15-14-18-35(42(29)58-10)30-19-31(21-34(20-30)50(7)8)43(55)48-38(25-49(5)6)45(57)51(9)33-16-12-11-13-17-33/h11-21,27-28,32,36-41,43,48,53-55H,22-26H2,1-10H3,(H,47,56)/t27?,28-,32+,36-,37-,38?,39?,40+,41-,43?/m0/s1
InChIKeyPKNMGTNPNZUEMF-AGXSMRMOSA-N
XLogP4.26
TPSA150.31 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.07
LogP ≤ 54.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S,4R)-2-[[3-[3-(dimethylamino)-5-[[[3-(dimethylamino)-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-hydroxymethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-[[3-[3-(dimethylamino)-5-[[[3-(dimethylamino)-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-hydroxymethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4R)-2-[[3-[3-(dimethylamino)-5-[[[3-(dimethylamino)-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-hydroxymethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 163870695) is (3S,4R)-2-[[3-[3-(dimethylamino)-5-[[[3-(dimethylamino)-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-hydroxymethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-2-[[3-[3-(dimethylamino)-5-[[[3-(dimethylamino)-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-hydroxymethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-2-[[3-[3-(dimethylamino)-5-[[[3-(dimethylamino)-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-hydroxymethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(CN2OC(CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H](C2C)C3(C)C)cccc1-c1cc(C(O)NC(CN(C)C)C(=O)N(C)c2ccccc2)cc(N(C)C)c1.
What is the InChIKey of (3S,4R)-2-[[3-[3-(dimethylamino)-5-[[[3-(dimethylamino)-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-hydroxymethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is PKNMGTNPNZUEMF-AGXSMRMOSA-N. The full InChI is InChI=1S/C46H66N6O7/c1-27-36-22-32(46(36,3)4)23-37(27)47-44(56)41-40(28(2)54)39(26-53)59-52(41)24-29-15-14-18-35(42(29)58-10)30-19-31(21-34(20-30)50(7)8)43(55)48-38(25-49(5)6)45(57)51(9)33-16-12-11-13-17-33/h11-21,27-28,32,36-41,43,48,53-55H,22-26H2,1-10H3,(H,47,56)/t27?,28-,32+,36-,37-,38?,39?,40+,41-,43?/m0/s1.
What are the key properties of (3S,4R)-2-[[3-[3-(dimethylamino)-5-[[[3-(dimethylamino)-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-hydroxymethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R)-2-[[3-[3-(dimethylamino)-5-[[[3-(dimethylamino)-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-hydroxymethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 815.07 g/mol, XLogP of 4.26, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-[[3-[3-(dimethylamino)-5-[[[3-(dimethylamino)-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-hydroxymethyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 163870695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).