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

C64H89N13O7S2 — CID 89228374

IUPACN-[2-[1-[3-[acetyl-[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]amino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESC=C(NCCCN(CCCNC(=C)c1nc(-c2ccccc2)c(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)s1)C(C)=O)c1nc(-c2ccccc2)c(NC(=O)C2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)s1
InChIInChI=1S/C64H89N13O7S2/c1-40(65-6)55(79)69-53(47-28-16-10-17-29-47)63(83)76-38-20-32-49(76)57(81)73-61-51(45-24-12-8-13-25-45)71-59(85-61)42(3)67-34-22-36-75(44(5)78)37-23-35-68-43(4)60-72-52(46-26-14-9-15-27-46)62(86-60)74-58(82)50-33-21-39-77(50)64(84)54(48-30-18-11-19-31-48)70-56(80)41(2)66-7/h8-9,12-15,24-27,40-41,47-50,53-54,65-68H,3-4,10-11,16-23,28-39H2,1-2,5-7H3,(H,69,79)(H,70,80)(H,73,81)(H,74,82)/t40-,41-,49-,50?,53-,54-/m0/s1
InChIKeyZZLRYVMYXJIHJA-DQMXRCFOSA-N
MW1216.63 g/mol
LogP7.59
Rot. Bonds28

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

N-[2-[1-[3-[acetyl-[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]amino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 89228374) has the molecular formula C64H89N13O7S2 and a molecular weight of 1216.63 g/mol. Its IUPAC name is N-[2-[1-[3-[acetyl-[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]amino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[3-[acetyl-[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]amino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
PubChem CID89228374
Molecular FormulaC64H89N13O7S2
Molecular Weight1216.63 g/mol
Exact Mass1215.64
IUPAC NameN-[2-[1-[3-[acetyl-[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]amino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESC=C(NCCCN(CCCNC(=C)c1nc(-c2ccccc2)c(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)s1)C(C)=O)c1nc(-c2ccccc2)c(NC(=O)C2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)s1
InChIInChI=1S/C64H89N13O7S2/c1-40(65-6)55(79)69-53(47-28-16-10-17-29-47)63(83)76-38-20-32-49(76)57(81)73-61-51(45-24-12-8-13-25-45)71-59(85-61)42(3)67-34-22-36-75(44(5)78)37-23-35-68-43(4)60-72-52(46-26-14-9-15-27-46)62(86-60)74-58(82)50-33-21-39-77(50)64(84)54(48-30-18-11-19-31-48)70-56(80)41(2)66-7/h8-9,12-15,24-27,40-41,47-50,53-54,65-68H,3-4,10-11,16-23,28-39H2,1-2,5-7H3,(H,69,79)(H,70,80)(H,73,81)(H,74,82)/t40-,41-,49-,50?,53-,54-/m0/s1
InChIKeyZZLRYVMYXJIHJA-DQMXRCFOSA-N
XLogP7.59
TPSA251.23 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001216.63
LogP ≤ 57.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[3-[acetyl-[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]amino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[2-[1-[3-[acetyl-[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]amino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide (CID 89228374) is N-[2-[1-[3-[acetyl-[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]amino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-[1-[3-[acetyl-[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]amino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-[1-[3-[acetyl-[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]amino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide is C=C(NCCCN(CCCNC(=C)c1nc(-c2ccccc2)c(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)s1)C(C)=O)c1nc(-c2ccccc2)c(NC(=O)C2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)s1.
What is the InChIKey of N-[2-[1-[3-[acetyl-[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]amino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is ZZLRYVMYXJIHJA-DQMXRCFOSA-N. The full InChI is InChI=1S/C64H89N13O7S2/c1-40(65-6)55(79)69-53(47-28-16-10-17-29-47)63(83)76-38-20-32-49(76)57(81)73-61-51(45-24-12-8-13-25-45)71-59(85-61)42(3)67-34-22-36-75(44(5)78)37-23-35-68-43(4)60-72-52(46-26-14-9-15-27-46)62(86-60)74-58(82)50-33-21-39-77(50)64(84)54(48-30-18-11-19-31-48)70-56(80)41(2)66-7/h8-9,12-15,24-27,40-41,47-50,53-54,65-68H,3-4,10-11,16-23,28-39H2,1-2,5-7H3,(H,69,79)(H,70,80)(H,73,81)(H,74,82)/t40-,41-,49-,50?,53-,54-/m0/s1.
What are the key properties of N-[2-[1-[3-[acetyl-[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]amino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
N-[2-[1-[3-[acetyl-[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]amino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 1216.63 g/mol, XLogP of 7.59, 28 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[3-[acetyl-[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]amino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89228374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).