(3S,4S)-3-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-[4-[(4-methylsulfanylphenyl)diazenyl]phenyl]pentan-1-one

C28H39N4O4PS — CID 58436218

IUPAC(3S,4S)-3-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-[4-[(4-methylsulfanylphenyl)diazenyl]phenyl]pentan-1-one
SMILES[2H]OC[C@H](CC(=O)c1ccc(/N=N/c2ccc(SC)cc2)cc1)[C@H](C)OP(OCC[N+]#[C-])N(C(C)C)C(C)C
InChIInChI=1S/C28H39N4O4PS/c1-20(2)32(21(3)4)37(35-17-16-29-6)36-22(5)24(19-33)18-28(34)23-8-10-25(11-9-23)30-31-26-12-14-27(38-7)15-13-26/h8-15,20-22,24,33H,16-19H2,1-5,7H3/b31-30+/t22-,24-,37?/m0/s1/i33D
InChIKeyBEKSMGZOJAJEEB-RRWRFOCDSA-N
MW559.69 g/mol
LogP7.69
Rot. Bonds17

About (3S,4S)-3-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-[4-[(4-methylsulfanylphenyl)diazenyl]phenyl]pentan-1-one

(3S,4S)-3-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-[4-[(4-methylsulfanylphenyl)diazenyl]phenyl]pentan-1-one (PubChem CID 58436218) has the molecular formula C28H39N4O4PS and a molecular weight of 559.69 g/mol. Its IUPAC name is (3S,4S)-3-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-[4-[(4-methylsulfanylphenyl)diazenyl]phenyl]pentan-1-one.

Molecular Properties

Compound Name(3S,4S)-3-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-[4-[(4-methylsulfanylphenyl)diazenyl]phenyl]pentan-1-one
PubChem CID58436218
Molecular FormulaC28H39N4O4PS
Molecular Weight559.69 g/mol
Exact Mass559.25
IUPAC Name(3S,4S)-3-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-[4-[(4-methylsulfanylphenyl)diazenyl]phenyl]pentan-1-one
SMILES[2H]OC[C@H](CC(=O)c1ccc(/N=N/c2ccc(SC)cc2)cc1)[C@H](C)OP(OCC[N+]#[C-])N(C(C)C)C(C)C
InChIInChI=1S/C28H39N4O4PS/c1-20(2)32(21(3)4)37(35-17-16-29-6)36-22(5)24(19-33)18-28(34)23-8-10-25(11-9-23)30-31-26-12-14-27(38-7)15-13-26/h8-15,20-22,24,33H,16-19H2,1-5,7H3/b31-30+/t22-,24-,37?/m0/s1/i33D
InChIKeyBEKSMGZOJAJEEB-RRWRFOCDSA-N
XLogP7.69
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.69
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-[4-[(4-methylsulfanylphenyl)diazenyl]phenyl]pentan-1-one?
The IUPAC name of (3S,4S)-3-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-[4-[(4-methylsulfanylphenyl)diazenyl]phenyl]pentan-1-one (CID 58436218) is (3S,4S)-3-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-[4-[(4-methylsulfanylphenyl)diazenyl]phenyl]pentan-1-one.
What is the SMILES notation for (3S,4S)-3-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-[4-[(4-methylsulfanylphenyl)diazenyl]phenyl]pentan-1-one?
The canonical SMILES for (3S,4S)-3-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-[4-[(4-methylsulfanylphenyl)diazenyl]phenyl]pentan-1-one is [2H]OC[C@H](CC(=O)c1ccc(/N=N/c2ccc(SC)cc2)cc1)[C@H](C)OP(OCC[N+]#[C-])N(C(C)C)C(C)C.
What is the InChIKey of (3S,4S)-3-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-[4-[(4-methylsulfanylphenyl)diazenyl]phenyl]pentan-1-one?
The InChIKey is BEKSMGZOJAJEEB-RRWRFOCDSA-N. The full InChI is InChI=1S/C28H39N4O4PS/c1-20(2)32(21(3)4)37(35-17-16-29-6)36-22(5)24(19-33)18-28(34)23-8-10-25(11-9-23)30-31-26-12-14-27(38-7)15-13-26/h8-15,20-22,24,33H,16-19H2,1-5,7H3/b31-30+/t22-,24-,37?/m0/s1/i33D.
What are the key properties of (3S,4S)-3-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-[4-[(4-methylsulfanylphenyl)diazenyl]phenyl]pentan-1-one?
(3S,4S)-3-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-[4-[(4-methylsulfanylphenyl)diazenyl]phenyl]pentan-1-one has a molecular weight of 559.69 g/mol, XLogP of 7.69, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-[4-[(4-methylsulfanylphenyl)diazenyl]phenyl]pentan-1-one is sourced from PubChem (CID 58436218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).