ethyl 5-[(1S)-1-[[(3R)-6,8-dichloro-3-[(5S)-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-6H-1,3,4-oxadiazine-2-carboxylate

C41H51Cl2N5O7 — CID 163475952

IUPACethyl 5-[(1S)-1-[[(3R)-6,8-dichloro-3-[(5S)-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-6H-1,3,4-oxadiazine-2-carboxylate
SMILESCCOC(=O)C1=NN=C([C@@H](NC(=O)[C@]2(CCCC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)CC)CCc3[nH]c4c(Cl)cc(Cl)cc4c3C2)C(C)CC)CO1
InChIInChI=1S/C41H51Cl2N5O7/c1-6-24(4)34(32-23-54-37(48-47-32)38(50)53-8-3)45-39(51)41(18-16-31-29(21-41)28-19-27(42)20-30(43)36(28)44-31)17-12-15-33(49)35(25(5)7-2)46-40(52)55-22-26-13-10-9-11-14-26/h9-11,13-14,19-20,24-25,34-35,44H,6-8,12,15-18,21-23H2,1-5H3,(H,45,51)(H,46,52)/t24?,25?,34-,35-,41+/m0/s1
InChIKeyCAKCVKKHGFNXIV-XEHVRJFRSA-N
MW796.79 g/mol
LogP7.91
Rot. Bonds17

About ethyl 5-[(1S)-1-[[(3R)-6,8-dichloro-3-[(5S)-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-6H-1,3,4-oxadiazine-2-carboxylate

ethyl 5-[(1S)-1-[[(3R)-6,8-dichloro-3-[(5S)-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-6H-1,3,4-oxadiazine-2-carboxylate (PubChem CID 163475952) has the molecular formula C41H51Cl2N5O7 and a molecular weight of 796.79 g/mol. Its IUPAC name is ethyl 5-[(1S)-1-[[(3R)-6,8-dichloro-3-[(5S)-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-6H-1,3,4-oxadiazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1S)-1-[[(3R)-6,8-dichloro-3-[(5S)-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-6H-1,3,4-oxadiazine-2-carboxylate
PubChem CID163475952
Molecular FormulaC41H51Cl2N5O7
Molecular Weight796.79 g/mol
Exact Mass795.32
IUPAC Nameethyl 5-[(1S)-1-[[(3R)-6,8-dichloro-3-[(5S)-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-6H-1,3,4-oxadiazine-2-carboxylate
SMILESCCOC(=O)C1=NN=C([C@@H](NC(=O)[C@]2(CCCC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)CC)CCc3[nH]c4c(Cl)cc(Cl)cc4c3C2)C(C)CC)CO1
InChIInChI=1S/C41H51Cl2N5O7/c1-6-24(4)34(32-23-54-37(48-47-32)38(50)53-8-3)45-39(51)41(18-16-31-29(21-41)28-19-27(42)20-30(43)36(28)44-31)17-12-15-33(49)35(25(5)7-2)46-40(52)55-22-26-13-10-9-11-14-26/h9-11,13-14,19-20,24-25,34-35,44H,6-8,12,15-18,21-23H2,1-5H3,(H,45,51)(H,46,52)/t24?,25?,34-,35-,41+/m0/s1
InChIKeyCAKCVKKHGFNXIV-XEHVRJFRSA-N
XLogP7.91
TPSA160.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.79
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze ethyl 5-[(1S)-1-[[(3R)-6,8-dichloro-3-[(5S)-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-6H-1,3,4-oxadiazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1S)-1-[[(3R)-6,8-dichloro-3-[(5S)-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-6H-1,3,4-oxadiazine-2-carboxylate?
The IUPAC name of ethyl 5-[(1S)-1-[[(3R)-6,8-dichloro-3-[(5S)-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-6H-1,3,4-oxadiazine-2-carboxylate (CID 163475952) is ethyl 5-[(1S)-1-[[(3R)-6,8-dichloro-3-[(5S)-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-6H-1,3,4-oxadiazine-2-carboxylate.
What is the SMILES notation for ethyl 5-[(1S)-1-[[(3R)-6,8-dichloro-3-[(5S)-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-6H-1,3,4-oxadiazine-2-carboxylate?
The canonical SMILES for ethyl 5-[(1S)-1-[[(3R)-6,8-dichloro-3-[(5S)-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-6H-1,3,4-oxadiazine-2-carboxylate is CCOC(=O)C1=NN=C([C@@H](NC(=O)[C@]2(CCCC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)CC)CCc3[nH]c4c(Cl)cc(Cl)cc4c3C2)C(C)CC)CO1.
What is the InChIKey of ethyl 5-[(1S)-1-[[(3R)-6,8-dichloro-3-[(5S)-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-6H-1,3,4-oxadiazine-2-carboxylate?
The InChIKey is CAKCVKKHGFNXIV-XEHVRJFRSA-N. The full InChI is InChI=1S/C41H51Cl2N5O7/c1-6-24(4)34(32-23-54-37(48-47-32)38(50)53-8-3)45-39(51)41(18-16-31-29(21-41)28-19-27(42)20-30(43)36(28)44-31)17-12-15-33(49)35(25(5)7-2)46-40(52)55-22-26-13-10-9-11-14-26/h9-11,13-14,19-20,24-25,34-35,44H,6-8,12,15-18,21-23H2,1-5H3,(H,45,51)(H,46,52)/t24?,25?,34-,35-,41+/m0/s1.
What are the key properties of ethyl 5-[(1S)-1-[[(3R)-6,8-dichloro-3-[(5S)-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-6H-1,3,4-oxadiazine-2-carboxylate?
ethyl 5-[(1S)-1-[[(3R)-6,8-dichloro-3-[(5S)-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-6H-1,3,4-oxadiazine-2-carboxylate has a molecular weight of 796.79 g/mol, XLogP of 7.91, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1S)-1-[[(3R)-6,8-dichloro-3-[(5S)-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-6H-1,3,4-oxadiazine-2-carboxylate is sourced from PubChem (CID 163475952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).