ethyl (2S)-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate

C34H43N3O9S — CID 91067659

IUPACethyl (2S)-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc2c(c1)NC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)O2)NS(=O)(=O)C[C@@]12CCC(CC1=O)C2(C)C
InChIInChI=1S/C34H43N3O9S/c1-4-44-31(40)26(37-47(42,43)21-34-15-14-24(19-29(34)38)33(34,2)3)18-23-12-13-27-25(17-23)36-30(39)28(46-27)11-8-16-35-32(41)45-20-22-9-6-5-7-10-22/h5-7,9-10,12-13,17,24,26,28,37H,4,8,11,14-16,18-21H2,1-3H3,(H,35,41)(H,36,39)/t24?,26-,28+,34-/m0/s1
InChIKeyLSGREZDWIOTZDU-PWPDYXTPSA-N
MW669.80 g/mol
LogP3.88
Rot. Bonds14

About ethyl (2S)-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate

ethyl (2S)-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate (PubChem CID 91067659) has the molecular formula C34H43N3O9S and a molecular weight of 669.80 g/mol. Its IUPAC name is ethyl (2S)-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate
PubChem CID91067659
Molecular FormulaC34H43N3O9S
Molecular Weight669.80 g/mol
Exact Mass669.27
IUPAC Nameethyl (2S)-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc2c(c1)NC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)O2)NS(=O)(=O)C[C@@]12CCC(CC1=O)C2(C)C
InChIInChI=1S/C34H43N3O9S/c1-4-44-31(40)26(37-47(42,43)21-34-15-14-24(19-29(34)38)33(34,2)3)18-23-12-13-27-25(17-23)36-30(39)28(46-27)11-8-16-35-32(41)45-20-22-9-6-5-7-10-22/h5-7,9-10,12-13,17,24,26,28,37H,4,8,11,14-16,18-21H2,1-3H3,(H,35,41)(H,36,39)/t24?,26-,28+,34-/m0/s1
InChIKeyLSGREZDWIOTZDU-PWPDYXTPSA-N
XLogP3.88
TPSA166.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.80
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate (CID 91067659) is ethyl (2S)-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate is CCOC(=O)[C@H](Cc1ccc2c(c1)NC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)O2)NS(=O)(=O)C[C@@]12CCC(CC1=O)C2(C)C.
What is the InChIKey of ethyl (2S)-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate?
The InChIKey is LSGREZDWIOTZDU-PWPDYXTPSA-N. The full InChI is InChI=1S/C34H43N3O9S/c1-4-44-31(40)26(37-47(42,43)21-34-15-14-24(19-29(34)38)33(34,2)3)18-23-12-13-27-25(17-23)36-30(39)28(46-27)11-8-16-35-32(41)45-20-22-9-6-5-7-10-22/h5-7,9-10,12-13,17,24,26,28,37H,4,8,11,14-16,18-21H2,1-3H3,(H,35,41)(H,36,39)/t24?,26-,28+,34-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate?
ethyl (2S)-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate has a molecular weight of 669.80 g/mol, XLogP of 3.88, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-[(2R)-3-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]-4H-1,4-benzoxazin-6-yl]propanoate is sourced from PubChem (CID 91067659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).