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

C60H83N13O8S2 — CID 58208771

IUPAC5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1sc(C(=O)NCCCNCCCNC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C60H83N13O8S2/c1-37(61-3)49(74)66-47(41-25-13-7-14-26-41)59(80)72-35-17-29-43(72)51(76)70-55-45(39-21-9-5-10-22-39)68-57(82-55)53(78)64-33-19-31-63-32-20-34-65-54(79)58-69-46(40-23-11-6-12-24-40)56(83-58)71-52(77)44-30-18-36-73(44)60(81)48(42-27-15-8-16-28-42)67-50(75)38(2)62-4/h5-6,9-12,21-24,37-38,41-44,47-48,61-63H,7-8,13-20,25-36H2,1-4H3,(H,64,78)(H,65,79)(H,66,74)(H,67,75)(H,70,76)(H,71,77)/t37-,38-,43-,44?,47-,48-/m0/s1
InChIKeyNQPXLWRRDZSZEE-OGJYREECSA-N
MW1178.54 g/mol
LogP5.67
Rot. Bonds26

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

5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide (PubChem CID 58208771) has the molecular formula C60H83N13O8S2 and a molecular weight of 1178.54 g/mol. Its IUPAC name is 5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide
PubChem CID58208771
Molecular FormulaC60H83N13O8S2
Molecular Weight1178.54 g/mol
Exact Mass1177.59
IUPAC Name5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1sc(C(=O)NCCCNCCCNC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C60H83N13O8S2/c1-37(61-3)49(74)66-47(41-25-13-7-14-26-41)59(80)72-35-17-29-43(72)51(76)70-55-45(39-21-9-5-10-22-39)68-57(82-55)53(78)64-33-19-31-63-32-20-34-65-54(79)58-69-46(40-23-11-6-12-24-40)56(83-58)71-52(77)44-30-18-36-73(44)60(81)48(42-27-15-8-16-28-42)67-50(75)38(2)62-4/h5-6,9-12,21-24,37-38,41-44,47-48,61-63H,7-8,13-20,25-36H2,1-4H3,(H,64,78)(H,65,79)(H,66,74)(H,67,75)(H,70,76)(H,71,77)/t37-,38-,43-,44?,47-,48-/m0/s1
InChIKeyNQPXLWRRDZSZEE-OGJYREECSA-N
XLogP5.67
TPSA277.09 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001178.54
LogP ≤ 55.67
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide (CID 58208771) is 5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1sc(C(=O)NCCCNCCCNC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1.
What is the InChIKey of 5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide?
The InChIKey is NQPXLWRRDZSZEE-OGJYREECSA-N. The full InChI is InChI=1S/C60H83N13O8S2/c1-37(61-3)49(74)66-47(41-25-13-7-14-26-41)59(80)72-35-17-29-43(72)51(76)70-55-45(39-21-9-5-10-22-39)68-57(82-55)53(78)64-33-19-31-63-32-20-34-65-54(79)58-69-46(40-23-11-6-12-24-40)56(83-58)71-52(77)44-30-18-36-73(44)60(81)48(42-27-15-8-16-28-42)67-50(75)38(2)62-4/h5-6,9-12,21-24,37-38,41-44,47-48,61-63H,7-8,13-20,25-36H2,1-4H3,(H,64,78)(H,65,79)(H,66,74)(H,67,75)(H,70,76)(H,71,77)/t37-,38-,43-,44?,47-,48-/m0/s1.
What are the key properties of 5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide?
5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide has a molecular weight of 1178.54 g/mol, XLogP of 5.67, 26 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 58208771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).