ethyl 2-[4-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

C25H29N3O3S — CID 95066112

IUPACethyl 2-[4-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCCOC(=O)CC1=CC(SCC(=O)N[C@H](C)CCc2ccccc2)=Nc2ccccc2N1
InChIInChI=1S/C25H29N3O3S/c1-3-31-25(30)16-20-15-24(28-22-12-8-7-11-21(22)27-20)32-17-23(29)26-18(2)13-14-19-9-5-4-6-10-19/h4-12,15,18,27H,3,13-14,16-17H2,1-2H3,(H,26,29)/t18-/m1/s1
InChIKeyPYBIPSVYRIBVSN-GOSISDBHSA-N
MW451.59 g/mol
LogP4.85
Rot. Bonds9

About ethyl 2-[4-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

ethyl 2-[4-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (PubChem CID 95066112) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is ethyl 2-[4-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
PubChem CID95066112
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Nameethyl 2-[4-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCCOC(=O)CC1=CC(SCC(=O)N[C@H](C)CCc2ccccc2)=Nc2ccccc2N1
InChIInChI=1S/C25H29N3O3S/c1-3-31-25(30)16-20-15-24(28-22-12-8-7-11-21(22)27-20)32-17-23(29)26-18(2)13-14-19-9-5-4-6-10-19/h4-12,15,18,27H,3,13-14,16-17H2,1-2H3,(H,26,29)/t18-/m1/s1
InChIKeyPYBIPSVYRIBVSN-GOSISDBHSA-N
XLogP4.85
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (CID 95066112) is ethyl 2-[4-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is CCOC(=O)CC1=CC(SCC(=O)N[C@H](C)CCc2ccccc2)=Nc2ccccc2N1.
What is the InChIKey of ethyl 2-[4-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The InChIKey is PYBIPSVYRIBVSN-GOSISDBHSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-3-31-25(30)16-20-15-24(28-22-12-8-7-11-21(22)27-20)32-17-23(29)26-18(2)13-14-19-9-5-4-6-10-19/h4-12,15,18,27H,3,13-14,16-17H2,1-2H3,(H,26,29)/t18-/m1/s1.
What are the key properties of ethyl 2-[4-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
ethyl 2-[4-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate has a molecular weight of 451.59 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 95066112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).