methyl N-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]-N-[2-[(2-methoxyphenyl)methylsulfonyl]ethyl]carbamate

C25H29N3O8S — CID 57042833

IUPACmethyl N-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]-N-[2-[(2-methoxyphenyl)methylsulfonyl]ethyl]carbamate
SMILESCCC[C@H](NC(=O)N(CCS(=O)(=O)Cc1ccccc1OC)C(=O)OC)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C25H29N3O8S/c1-4-9-19(22(29)23-26-18-11-6-8-13-21(18)36-23)27-24(30)28(25(31)35-3)14-15-37(32,33)16-17-10-5-7-12-20(17)34-2/h5-8,10-13,19H,4,9,14-16H2,1-3H3,(H,27,30)/t19-/m0/s1
InChIKeyJXRGZTOWLBFTIM-IBGZPJMESA-N
MW531.59 g/mol
LogP3.58
Rot. Bonds11

About methyl N-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]-N-[2-[(2-methoxyphenyl)methylsulfonyl]ethyl]carbamate

methyl N-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]-N-[2-[(2-methoxyphenyl)methylsulfonyl]ethyl]carbamate (PubChem CID 57042833) has the molecular formula C25H29N3O8S and a molecular weight of 531.59 g/mol. Its IUPAC name is methyl N-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]-N-[2-[(2-methoxyphenyl)methylsulfonyl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]-N-[2-[(2-methoxyphenyl)methylsulfonyl]ethyl]carbamate
PubChem CID57042833
Molecular FormulaC25H29N3O8S
Molecular Weight531.59 g/mol
Exact Mass531.17
IUPAC Namemethyl N-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]-N-[2-[(2-methoxyphenyl)methylsulfonyl]ethyl]carbamate
SMILESCCC[C@H](NC(=O)N(CCS(=O)(=O)Cc1ccccc1OC)C(=O)OC)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C25H29N3O8S/c1-4-9-19(22(29)23-26-18-11-6-8-13-21(18)36-23)27-24(30)28(25(31)35-3)14-15-37(32,33)16-17-10-5-7-12-20(17)34-2/h5-8,10-13,19H,4,9,14-16H2,1-3H3,(H,27,30)/t19-/m0/s1
InChIKeyJXRGZTOWLBFTIM-IBGZPJMESA-N
XLogP3.58
TPSA145.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]-N-[2-[(2-methoxyphenyl)methylsulfonyl]ethyl]carbamate?
The IUPAC name of methyl N-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]-N-[2-[(2-methoxyphenyl)methylsulfonyl]ethyl]carbamate (CID 57042833) is methyl N-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]-N-[2-[(2-methoxyphenyl)methylsulfonyl]ethyl]carbamate.
What is the SMILES notation for methyl N-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]-N-[2-[(2-methoxyphenyl)methylsulfonyl]ethyl]carbamate?
The canonical SMILES for methyl N-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]-N-[2-[(2-methoxyphenyl)methylsulfonyl]ethyl]carbamate is CCC[C@H](NC(=O)N(CCS(=O)(=O)Cc1ccccc1OC)C(=O)OC)C(=O)c1nc2ccccc2o1.
What is the InChIKey of methyl N-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]-N-[2-[(2-methoxyphenyl)methylsulfonyl]ethyl]carbamate?
The InChIKey is JXRGZTOWLBFTIM-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29N3O8S/c1-4-9-19(22(29)23-26-18-11-6-8-13-21(18)36-23)27-24(30)28(25(31)35-3)14-15-37(32,33)16-17-10-5-7-12-20(17)34-2/h5-8,10-13,19H,4,9,14-16H2,1-3H3,(H,27,30)/t19-/m0/s1.
What are the key properties of methyl N-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]-N-[2-[(2-methoxyphenyl)methylsulfonyl]ethyl]carbamate?
methyl N-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]-N-[2-[(2-methoxyphenyl)methylsulfonyl]ethyl]carbamate has a molecular weight of 531.59 g/mol, XLogP of 3.58, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]-N-[2-[(2-methoxyphenyl)methylsulfonyl]ethyl]carbamate is sourced from PubChem (CID 57042833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).