(3aR,7aR)-N-[(R)-1,3-dithian-2-yl(phenyl)methyl]-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine

C39H42N3OPS2 — CID 53242437

IUPAC(3aR,7aR)-N-[(R)-1,3-dithian-2-yl(phenyl)methyl]-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine
SMILESO=P1(N[C@H](c2ccccc2)C2SCCCS2)N(Cc2cccc3ccccc23)[C@@H]2CCCC[C@H]2N1Cc1cccc2ccccc12
InChIInChI=1S/C39H42N3OPS2/c43-44(40-38(31-15-2-1-3-16-31)39-45-25-12-26-46-39)41(27-32-19-10-17-29-13-4-6-21-34(29)32)36-23-8-9-24-37(36)42(44)28-33-20-11-18-30-14-5-7-22-35(30)33/h1-7,10-11,13-22,36-39H,8-9,12,23-28H2,(H,40,43)/t36-,37-,38-/m1/s1
InChIKeyUGRABESSJDRDTR-UJTUJTOWSA-N
MW663.89 g/mol
LogP10.26
Rot. Bonds8

About (3aR,7aR)-N-[(R)-1,3-dithian-2-yl(phenyl)methyl]-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine

(3aR,7aR)-N-[(R)-1,3-dithian-2-yl(phenyl)methyl]-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine (PubChem CID 53242437) has the molecular formula C39H42N3OPS2 and a molecular weight of 663.89 g/mol. Its IUPAC name is (3aR,7aR)-N-[(R)-1,3-dithian-2-yl(phenyl)methyl]-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine.

Molecular Properties

Compound Name(3aR,7aR)-N-[(R)-1,3-dithian-2-yl(phenyl)methyl]-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine
PubChem CID53242437
Molecular FormulaC39H42N3OPS2
Molecular Weight663.89 g/mol
Exact Mass663.25
IUPAC Name(3aR,7aR)-N-[(R)-1,3-dithian-2-yl(phenyl)methyl]-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine
SMILESO=P1(N[C@H](c2ccccc2)C2SCCCS2)N(Cc2cccc3ccccc23)[C@@H]2CCCC[C@H]2N1Cc1cccc2ccccc12
InChIInChI=1S/C39H42N3OPS2/c43-44(40-38(31-15-2-1-3-16-31)39-45-25-12-26-46-39)41(27-32-19-10-17-29-13-4-6-21-34(29)32)36-23-8-9-24-37(36)42(44)28-33-20-11-18-30-14-5-7-22-35(30)33/h1-7,10-11,13-22,36-39H,8-9,12,23-28H2,(H,40,43)/t36-,37-,38-/m1/s1
InChIKeyUGRABESSJDRDTR-UJTUJTOWSA-N
XLogP10.26
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.89
LogP ≤ 510.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1,3-bis(naphthalen-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide
CID 123254446
(3aS,7aS)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclohexyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-1,3-dicyclopentyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine;(3aR,7aR)-2-oxo-1,3-di(pentan-3-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine
CID 159906675
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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-N-[(R)-1,3-dithian-2-yl(phenyl)methyl]-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine?
The IUPAC name of (3aR,7aR)-N-[(R)-1,3-dithian-2-yl(phenyl)methyl]-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine (CID 53242437) is (3aR,7aR)-N-[(R)-1,3-dithian-2-yl(phenyl)methyl]-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine.
What is the SMILES notation for (3aR,7aR)-N-[(R)-1,3-dithian-2-yl(phenyl)methyl]-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine?
The canonical SMILES for (3aR,7aR)-N-[(R)-1,3-dithian-2-yl(phenyl)methyl]-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine is O=P1(N[C@H](c2ccccc2)C2SCCCS2)N(Cc2cccc3ccccc23)[C@@H]2CCCC[C@H]2N1Cc1cccc2ccccc12.
What is the InChIKey of (3aR,7aR)-N-[(R)-1,3-dithian-2-yl(phenyl)methyl]-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine?
The InChIKey is UGRABESSJDRDTR-UJTUJTOWSA-N. The full InChI is InChI=1S/C39H42N3OPS2/c43-44(40-38(31-15-2-1-3-16-31)39-45-25-12-26-46-39)41(27-32-19-10-17-29-13-4-6-21-34(29)32)36-23-8-9-24-37(36)42(44)28-33-20-11-18-30-14-5-7-22-35(30)33/h1-7,10-11,13-22,36-39H,8-9,12,23-28H2,(H,40,43)/t36-,37-,38-/m1/s1.
What are the key properties of (3aR,7aR)-N-[(R)-1,3-dithian-2-yl(phenyl)methyl]-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine?
(3aR,7aR)-N-[(R)-1,3-dithian-2-yl(phenyl)methyl]-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine has a molecular weight of 663.89 g/mol, XLogP of 10.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-N-[(R)-1,3-dithian-2-yl(phenyl)methyl]-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine is sourced from PubChem (CID 53242437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).