benzyl (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(butylsulfonylamino)propanoate

C31H33N5O7S — CID 70069658

IUPACbenzyl (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(butylsulfonylamino)propanoate
SMILESCCCCS(=O)(=O)N[C@@H](Cc1ccc2c(c1)NC(=O)C(CC(=O)Nc1nc3ccccc3[nH]1)O2)C(=O)OCc1ccccc1
InChIInChI=1S/C31H33N5O7S/c1-2-3-15-44(40,41)36-25(30(39)42-19-20-9-5-4-6-10-20)17-21-13-14-26-24(16-21)32-29(38)27(43-26)18-28(37)35-31-33-22-11-7-8-12-23(22)34-31/h4-14,16,25,27,36H,2-3,15,17-19H2,1H3,(H,32,38)(H2,33,34,35,37)/t25-,27?/m0/s1
InChIKeyZNEJYPDYDNKDLK-PVCWFJFTSA-N
MW619.70 g/mol
LogP3.67
Rot. Bonds13

About benzyl (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(butylsulfonylamino)propanoate

benzyl (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(butylsulfonylamino)propanoate (PubChem CID 70069658) has the molecular formula C31H33N5O7S and a molecular weight of 619.70 g/mol. Its IUPAC name is benzyl (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(butylsulfonylamino)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(butylsulfonylamino)propanoate
PubChem CID70069658
Molecular FormulaC31H33N5O7S
Molecular Weight619.70 g/mol
Exact Mass619.21
IUPAC Namebenzyl (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(butylsulfonylamino)propanoate
SMILESCCCCS(=O)(=O)N[C@@H](Cc1ccc2c(c1)NC(=O)C(CC(=O)Nc1nc3ccccc3[nH]1)O2)C(=O)OCc1ccccc1
InChIInChI=1S/C31H33N5O7S/c1-2-3-15-44(40,41)36-25(30(39)42-19-20-9-5-4-6-10-20)17-21-13-14-26-24(16-21)32-29(38)27(43-26)18-28(37)35-31-33-22-11-7-8-12-23(22)34-31/h4-14,16,25,27,36H,2-3,15,17-19H2,1H3,(H,32,38)(H2,33,34,35,37)/t25-,27?/m0/s1
InChIKeyZNEJYPDYDNKDLK-PVCWFJFTSA-N
XLogP3.67
TPSA168.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.70
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(butylsulfonylamino)propanoate?
The IUPAC name of benzyl (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(butylsulfonylamino)propanoate (CID 70069658) is benzyl (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(butylsulfonylamino)propanoate.
What is the SMILES notation for benzyl (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(butylsulfonylamino)propanoate?
The canonical SMILES for benzyl (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(butylsulfonylamino)propanoate is CCCCS(=O)(=O)N[C@@H](Cc1ccc2c(c1)NC(=O)C(CC(=O)Nc1nc3ccccc3[nH]1)O2)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(butylsulfonylamino)propanoate?
The InChIKey is ZNEJYPDYDNKDLK-PVCWFJFTSA-N. The full InChI is InChI=1S/C31H33N5O7S/c1-2-3-15-44(40,41)36-25(30(39)42-19-20-9-5-4-6-10-20)17-21-13-14-26-24(16-21)32-29(38)27(43-26)18-28(37)35-31-33-22-11-7-8-12-23(22)34-31/h4-14,16,25,27,36H,2-3,15,17-19H2,1H3,(H,32,38)(H2,33,34,35,37)/t25-,27?/m0/s1.
What are the key properties of benzyl (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(butylsulfonylamino)propanoate?
benzyl (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(butylsulfonylamino)propanoate has a molecular weight of 619.70 g/mol, XLogP of 3.67, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(butylsulfonylamino)propanoate is sourced from PubChem (CID 70069658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).