1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[1-[3-[3-[1-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]ethenylamino]propyl-methylamino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

C63H89N13O6S2 — CID 89228380

IUPAC1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[1-[3-[3-[1-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]ethenylamino]propyl-methylamino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
SMILESC=C(NCCCN(C)CCCNC(=C)c1nc(-c2ccccc2)c(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)s1)c1nc(-c2ccccc2)c(NC(=O)C2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)s1
InChIInChI=1S/C63H89N13O6S2/c1-40(64-5)54(77)68-52(46-28-16-10-17-29-46)62(81)75-38-20-32-48(75)56(79)72-60-50(44-24-12-8-13-25-44)70-58(83-60)42(3)66-34-22-36-74(7)37-23-35-67-43(4)59-71-51(45-26-14-9-15-27-45)61(84-59)73-57(80)49-33-21-39-76(49)63(82)53(47-30-18-11-19-31-47)69-55(78)41(2)65-6/h8-9,12-15,24-27,40-41,46-49,52-53,64-67H,3-4,10-11,16-23,28-39H2,1-2,5-7H3,(H,68,77)(H,69,78)(H,72,79)(H,73,80)/t40-,41-,48-,49?,52-,53-/m0/s1
InChIKeyCEJRKYGNXVRDHM-VHLURUQSSA-N
MW1188.62 g/mol
LogP7.67
Rot. Bonds28

About 1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[1-[3-[3-[1-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]ethenylamino]propyl-methylamino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[1-[3-[3-[1-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]ethenylamino]propyl-methylamino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (PubChem CID 89228380) has the molecular formula C63H89N13O6S2 and a molecular weight of 1188.62 g/mol. Its IUPAC name is 1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[1-[3-[3-[1-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]ethenylamino]propyl-methylamino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[1-[3-[3-[1-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]ethenylamino]propyl-methylamino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
PubChem CID89228380
Molecular FormulaC63H89N13O6S2
Molecular Weight1188.62 g/mol
Exact Mass1187.65
IUPAC Name1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[1-[3-[3-[1-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]ethenylamino]propyl-methylamino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
SMILESC=C(NCCCN(C)CCCNC(=C)c1nc(-c2ccccc2)c(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)s1)c1nc(-c2ccccc2)c(NC(=O)C2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)s1
InChIInChI=1S/C63H89N13O6S2/c1-40(64-5)54(77)68-52(46-28-16-10-17-29-46)62(81)75-38-20-32-48(75)56(79)72-60-50(44-24-12-8-13-25-44)70-58(83-60)42(3)66-34-22-36-74(7)37-23-35-67-43(4)59-71-51(45-26-14-9-15-27-45)61(84-59)73-57(80)49-33-21-39-76(49)63(82)53(47-30-18-11-19-31-47)69-55(78)41(2)65-6/h8-9,12-15,24-27,40-41,46-49,52-53,64-67H,3-4,10-11,16-23,28-39H2,1-2,5-7H3,(H,68,77)(H,69,78)(H,72,79)(H,73,80)/t40-,41-,48-,49?,52-,53-/m0/s1
InChIKeyCEJRKYGNXVRDHM-VHLURUQSSA-N
XLogP7.67
TPSA234.16 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001188.62
LogP ≤ 57.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[1-[3-[3-[1-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]ethenylamino]propyl-methylamino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[1-[3-[3-[1-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]ethenylamino]propyl-methylamino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[1-[3-[3-[1-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]ethenylamino]propyl-methylamino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (CID 89228380) is 1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[1-[3-[3-[1-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]ethenylamino]propyl-methylamino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[1-[3-[3-[1-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]ethenylamino]propyl-methylamino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[1-[3-[3-[1-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]ethenylamino]propyl-methylamino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is C=C(NCCCN(C)CCCNC(=C)c1nc(-c2ccccc2)c(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)s1)c1nc(-c2ccccc2)c(NC(=O)C2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)s1.
What is the InChIKey of 1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[1-[3-[3-[1-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]ethenylamino]propyl-methylamino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
The InChIKey is CEJRKYGNXVRDHM-VHLURUQSSA-N. The full InChI is InChI=1S/C63H89N13O6S2/c1-40(64-5)54(77)68-52(46-28-16-10-17-29-46)62(81)75-38-20-32-48(75)56(79)72-60-50(44-24-12-8-13-25-44)70-58(83-60)42(3)66-34-22-36-74(7)37-23-35-67-43(4)59-71-51(45-26-14-9-15-27-45)61(84-59)73-57(80)49-33-21-39-76(49)63(82)53(47-30-18-11-19-31-47)69-55(78)41(2)65-6/h8-9,12-15,24-27,40-41,46-49,52-53,64-67H,3-4,10-11,16-23,28-39H2,1-2,5-7H3,(H,68,77)(H,69,78)(H,72,79)(H,73,80)/t40-,41-,48-,49?,52-,53-/m0/s1.
What are the key properties of 1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[1-[3-[3-[1-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]ethenylamino]propyl-methylamino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?
1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[1-[3-[3-[1-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]ethenylamino]propyl-methylamino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 1188.62 g/mol, XLogP of 7.67, 28 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[1-[3-[3-[1-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]ethenylamino]propyl-methylamino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89228380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).