ethane;1-[1-(1-methylcyclohexyl)-2-[(1S,5R)-2-[1-[[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-3-(2-methylhexan-3-yl)urea;propane

C42H77N5O — CID 143104974

IUPACethane;1-[1-(1-methylcyclohexyl)-2-[(1S,5R)-2-[1-[[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-3-(2-methylhexan-3-yl)urea;propane
SMILESC=CCNC(=C)C(=C)C(CCCC)NC(=C)C1[C@H]2C[C@H]2CN1C(=C)C(NC(=O)NC(CCC)C(C)C)C1(C)CCCCC1.CC.CCC
InChIInChI=1S/C37H63N5O.C3H8.C2H6/c1-11-14-19-33(26(6)27(7)38-22-13-3)39-28(8)34-31-23-30(31)24-42(34)29(9)35(37(10)20-16-15-17-21-37)41-36(43)40-32(18-12-2)25(4)5;1-3-2;1-2/h13,25,30-35,38-39H,3,6-9,11-12,14-24H2,1-2,4-5,10H3,(H2,40,41,43);3H2,1-2H3;1-2H3/t30-,31-,32?,33?,34?,35?;;/m0../s1
InChIKeyCTQPMMNBGCLVTB-YJHFPJPHSA-N
MW668.11 g/mol
LogP10.23
Rot. Bonds19

About ethane;1-[1-(1-methylcyclohexyl)-2-[(1S,5R)-2-[1-[[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-3-(2-methylhexan-3-yl)urea;propane

ethane;1-[1-(1-methylcyclohexyl)-2-[(1S,5R)-2-[1-[[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-3-(2-methylhexan-3-yl)urea;propane (PubChem CID 143104974) has the molecular formula C42H77N5O and a molecular weight of 668.11 g/mol. Its IUPAC name is ethane;1-[1-(1-methylcyclohexyl)-2-[(1S,5R)-2-[1-[[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-3-(2-methylhexan-3-yl)urea;propane.

Molecular Properties

Compound Nameethane;1-[1-(1-methylcyclohexyl)-2-[(1S,5R)-2-[1-[[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-3-(2-methylhexan-3-yl)urea;propane
PubChem CID143104974
Molecular FormulaC42H77N5O
Molecular Weight668.11 g/mol
Exact Mass667.61
IUPAC Nameethane;1-[1-(1-methylcyclohexyl)-2-[(1S,5R)-2-[1-[[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-3-(2-methylhexan-3-yl)urea;propane
SMILESC=CCNC(=C)C(=C)C(CCCC)NC(=C)C1[C@H]2C[C@H]2CN1C(=C)C(NC(=O)NC(CCC)C(C)C)C1(C)CCCCC1.CC.CCC
InChIInChI=1S/C37H63N5O.C3H8.C2H6/c1-11-14-19-33(26(6)27(7)38-22-13-3)39-28(8)34-31-23-30(31)24-42(34)29(9)35(37(10)20-16-15-17-21-37)41-36(43)40-32(18-12-2)25(4)5;1-3-2;1-2/h13,25,30-35,38-39H,3,6-9,11-12,14-24H2,1-2,4-5,10H3,(H2,40,41,43);3H2,1-2H3;1-2H3/t30-,31-,32?,33?,34?,35?;;/m0../s1
InChIKeyCTQPMMNBGCLVTB-YJHFPJPHSA-N
XLogP10.23
TPSA68.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.11
LogP ≤ 510.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[1-(1-methylcyclohexyl)-2-[(1S,5R)-2-[1-[[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-3-(2-methylhexan-3-yl)urea;propane?
The IUPAC name of ethane;1-[1-(1-methylcyclohexyl)-2-[(1S,5R)-2-[1-[[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-3-(2-methylhexan-3-yl)urea;propane (CID 143104974) is ethane;1-[1-(1-methylcyclohexyl)-2-[(1S,5R)-2-[1-[[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-3-(2-methylhexan-3-yl)urea;propane.
What is the SMILES notation for ethane;1-[1-(1-methylcyclohexyl)-2-[(1S,5R)-2-[1-[[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-3-(2-methylhexan-3-yl)urea;propane?
The canonical SMILES for ethane;1-[1-(1-methylcyclohexyl)-2-[(1S,5R)-2-[1-[[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-3-(2-methylhexan-3-yl)urea;propane is C=CCNC(=C)C(=C)C(CCCC)NC(=C)C1[C@H]2C[C@H]2CN1C(=C)C(NC(=O)NC(CCC)C(C)C)C1(C)CCCCC1.CC.CCC.
What is the InChIKey of ethane;1-[1-(1-methylcyclohexyl)-2-[(1S,5R)-2-[1-[[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-3-(2-methylhexan-3-yl)urea;propane?
The InChIKey is CTQPMMNBGCLVTB-YJHFPJPHSA-N. The full InChI is InChI=1S/C37H63N5O.C3H8.C2H6/c1-11-14-19-33(26(6)27(7)38-22-13-3)39-28(8)34-31-23-30(31)24-42(34)29(9)35(37(10)20-16-15-17-21-37)41-36(43)40-32(18-12-2)25(4)5;1-3-2;1-2/h13,25,30-35,38-39H,3,6-9,11-12,14-24H2,1-2,4-5,10H3,(H2,40,41,43);3H2,1-2H3;1-2H3/t30-,31-,32?,33?,34?,35?;;/m0../s1.
What are the key properties of ethane;1-[1-(1-methylcyclohexyl)-2-[(1S,5R)-2-[1-[[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-3-(2-methylhexan-3-yl)urea;propane?
ethane;1-[1-(1-methylcyclohexyl)-2-[(1S,5R)-2-[1-[[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-3-(2-methylhexan-3-yl)urea;propane has a molecular weight of 668.11 g/mol, XLogP of 10.23, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[1-(1-methylcyclohexyl)-2-[(1S,5R)-2-[1-[[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-3-(2-methylhexan-3-yl)urea;propane is sourced from PubChem (CID 143104974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).