ethyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate

C30H49N3O7 — CID 25209840

IUPACethyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate
SMILESC=CCCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)OCC=C)C2(C)C)C(=O)OCC
InChIInChI=1S/C30H49N3O7/c1-10-13-14-15-16-21(27(36)38-12-3)31-25(34)24-22-20(30(22,8)9)18-33(24)26(35)23(19(4)39-17-11-2)32-28(37)40-29(5,6)7/h10-11,19-24H,1-2,12-18H2,3-9H3,(H,31,34)(H,32,37)/t19-,20-,21-,22-,23-,24-/m0/s1
InChIKeyMPXQLVCIVOXNCP-BTNSXGMBSA-N
MW563.74 g/mol
LogP3.75
Rot. Bonds15

About ethyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate

ethyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate (PubChem CID 25209840) has the molecular formula C30H49N3O7 and a molecular weight of 563.74 g/mol. Its IUPAC name is ethyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate
PubChem CID25209840
Molecular FormulaC30H49N3O7
Molecular Weight563.74 g/mol
Exact Mass563.36
IUPAC Nameethyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate
SMILESC=CCCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)OCC=C)C2(C)C)C(=O)OCC
InChIInChI=1S/C30H49N3O7/c1-10-13-14-15-16-21(27(36)38-12-3)31-25(34)24-22-20(30(22,8)9)18-33(24)26(35)23(19(4)39-17-11-2)32-28(37)40-29(5,6)7/h10-11,19-24H,1-2,12-18H2,3-9H3,(H,31,34)(H,32,37)/t19-,20-,21-,22-,23-,24-/m0/s1
InChIKeyMPXQLVCIVOXNCP-BTNSXGMBSA-N
XLogP3.75
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.74
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate?
The IUPAC name of ethyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate (CID 25209840) is ethyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate.
What is the SMILES notation for ethyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate?
The canonical SMILES for ethyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate is C=CCCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)OCC=C)C2(C)C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate?
The InChIKey is MPXQLVCIVOXNCP-BTNSXGMBSA-N. The full InChI is InChI=1S/C30H49N3O7/c1-10-13-14-15-16-21(27(36)38-12-3)31-25(34)24-22-20(30(22,8)9)18-33(24)26(35)23(19(4)39-17-11-2)32-28(37)40-29(5,6)7/h10-11,19-24H,1-2,12-18H2,3-9H3,(H,31,34)(H,32,37)/t19-,20-,21-,22-,23-,24-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate?
ethyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate has a molecular weight of 563.74 g/mol, XLogP of 3.75, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate is sourced from PubChem (CID 25209840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).