N-[1-[(4S,5R)-4-[[chloro(2-cyanoethoxy)phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(4S,5R)-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

C50H66ClN9O8P2 — CID 91386603

IUPACN-[1-[(4S,5R)-4-[[chloro(2-cyanoethoxy)phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(4S,5R)-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
SMILESCC[C@H]1OC(n2cc(C)c(NC(=O)c3ccccc3)nc2=O)C[C@@H]1CP(Cl)OCCC#N.CC[C@H]1OC(n2cc(C)c(NC(=O)c3ccccc3)nc2=O)C[C@@H]1CP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C28H40N5O4P.C22H26ClN4O4P/c1-7-24-23(18-38(36-15-11-14-29)33(19(2)3)20(4)5)16-25(37-24)32-17-21(6)26(31-28(32)35)30-27(34)22-12-9-8-10-13-22;1-3-18-17(14-32(23)30-11-7-10-24)12-19(31-18)27-13-15(2)20(26-22(27)29)25-21(28)16-8-5-4-6-9-16/h8-10,12-13,17,19-20,23-25H,7,11,15-16,18H2,1-6H3,(H,30,31,34,35);4-6,8-9,13,17-19H,3,7,11-12,14H2,1-2H3,(H,25,26,28,29)/t23-,24-,25?,38?;17-,18-,19?,32?/m11/s1
InChIKeySFZIBSUMNHJPNS-ACKYQETDSA-N
MW1018.53 g/mol
LogP10.08
Rot. Bonds21

About N-[1-[(4S,5R)-4-[[chloro(2-cyanoethoxy)phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(4S,5R)-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

N-[1-[(4S,5R)-4-[[chloro(2-cyanoethoxy)phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(4S,5R)-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (PubChem CID 91386603) has the molecular formula C50H66ClN9O8P2 and a molecular weight of 1018.53 g/mol. Its IUPAC name is N-[1-[(4S,5R)-4-[[chloro(2-cyanoethoxy)phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(4S,5R)-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(4S,5R)-4-[[chloro(2-cyanoethoxy)phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(4S,5R)-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
PubChem CID91386603
Molecular FormulaC50H66ClN9O8P2
Molecular Weight1018.53 g/mol
Exact Mass1017.42
IUPAC NameN-[1-[(4S,5R)-4-[[chloro(2-cyanoethoxy)phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(4S,5R)-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
SMILESCC[C@H]1OC(n2cc(C)c(NC(=O)c3ccccc3)nc2=O)C[C@@H]1CP(Cl)OCCC#N.CC[C@H]1OC(n2cc(C)c(NC(=O)c3ccccc3)nc2=O)C[C@@H]1CP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C28H40N5O4P.C22H26ClN4O4P/c1-7-24-23(18-38(36-15-11-14-29)33(19(2)3)20(4)5)16-25(37-24)32-17-21(6)26(31-28(32)35)30-27(34)22-12-9-8-10-13-22;1-3-18-17(14-32(23)30-11-7-10-24)12-19(31-18)27-13-15(2)20(26-22(27)29)25-21(28)16-8-5-4-6-9-16/h8-10,12-13,17,19-20,23-25H,7,11,15-16,18H2,1-6H3,(H,30,31,34,35);4-6,8-9,13,17-19H,3,7,11-12,14H2,1-2H3,(H,25,26,28,29)/t23-,24-,25?,38?;17-,18-,19?,32?/m11/s1
InChIKeySFZIBSUMNHJPNS-ACKYQETDSA-N
XLogP10.08
TPSA215.72 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.53
LogP ≤ 510.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-[1-[(4S,5R)-4-[[chloro(2-cyanoethoxy)phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(4S,5R)-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide with MolForge

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Related Compounds

N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 172642889
N-[9-[(2R,4S,5R)-5-[[[(2S,3R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]methyl-methylamino]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10630185
N-[1-[(1S,3R)-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxabicyclo[3.1.0]hexan-3-yl]-2-oxopyrimidin-4-yl]benzamide
CID 139505902
N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 170290421
3-[[di(propan-2-yl)amino]-[[(2S,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl]phosphanyl]oxypropanenitrile
CID 10652394
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl benzoate
CID 69460449
prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[chloro(2-cyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate
CID 10794817
N-[1-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 160549489
N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;methane
CID 158239272
N-[9-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4R,5R)-4-hydroxy-5-(1-methylcyclopropyl)oxolan-2-yl]purin-6-yl]benzamide
CID 167676691
N-[5-[bis(4-methoxyphenyl)-phenylmethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid
CID 173132078
N-[1-[(2S,3aS,5R,6R,6aR)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-bromo-2-oxopyrimidin-4-yl]benzamide
CID 11593274

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4S,5R)-4-[[chloro(2-cyanoethoxy)phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(4S,5R)-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(4S,5R)-4-[[chloro(2-cyanoethoxy)phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(4S,5R)-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (CID 91386603) is N-[1-[(4S,5R)-4-[[chloro(2-cyanoethoxy)phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(4S,5R)-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(4S,5R)-4-[[chloro(2-cyanoethoxy)phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(4S,5R)-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(4S,5R)-4-[[chloro(2-cyanoethoxy)phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(4S,5R)-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is CC[C@H]1OC(n2cc(C)c(NC(=O)c3ccccc3)nc2=O)C[C@@H]1CP(Cl)OCCC#N.CC[C@H]1OC(n2cc(C)c(NC(=O)c3ccccc3)nc2=O)C[C@@H]1CP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of N-[1-[(4S,5R)-4-[[chloro(2-cyanoethoxy)phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(4S,5R)-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is SFZIBSUMNHJPNS-ACKYQETDSA-N. The full InChI is InChI=1S/C28H40N5O4P.C22H26ClN4O4P/c1-7-24-23(18-38(36-15-11-14-29)33(19(2)3)20(4)5)16-25(37-24)32-17-21(6)26(31-28(32)35)30-27(34)22-12-9-8-10-13-22;1-3-18-17(14-32(23)30-11-7-10-24)12-19(31-18)27-13-15(2)20(26-22(27)29)25-21(28)16-8-5-4-6-9-16/h8-10,12-13,17,19-20,23-25H,7,11,15-16,18H2,1-6H3,(H,30,31,34,35);4-6,8-9,13,17-19H,3,7,11-12,14H2,1-2H3,(H,25,26,28,29)/t23-,24-,25?,38?;17-,18-,19?,32?/m11/s1.
What are the key properties of N-[1-[(4S,5R)-4-[[chloro(2-cyanoethoxy)phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(4S,5R)-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(4S,5R)-4-[[chloro(2-cyanoethoxy)phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(4S,5R)-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 1018.53 g/mol, XLogP of 10.08, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4S,5R)-4-[[chloro(2-cyanoethoxy)phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(4S,5R)-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 91386603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).