N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide

C58H78N8O6S2 — CID 58038990

IUPACN-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCC(=O)N[C@H]2C[C@@H](c3nc(-c4ccccc4)cs3)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C3CCCCC3)C2)C[C@H]1c1nc(-c2ccccc2)cs1)C1CCCCC1
InChIInChI=1S/C58H78N8O6S2/c1-5-37(2)54(70)64-53(42-26-16-9-17-27-42)58(72)66-34-44(31-49(66)56-63-47(36-74-56)41-24-14-8-15-25-41)61-52(69)29-19-18-28-51(68)60-43-30-48(55-62-46(35-73-55)40-22-12-7-13-23-40)65(33-43)57(71)45(32-50(67)38(3)59-4)39-20-10-6-11-21-39/h7-8,12-15,22-25,35-39,42-45,48-49,53,59H,5-6,9-11,16-21,26-34H2,1-4H3,(H,60,68)(H,61,69)(H,64,70)/t37-,38+,43+,44+,45+,48+,49+,53+/m1/s1
InChIKeyVVUFVRDWDOKCHO-OTOASMJFSA-N
MW1047.45 g/mol
LogP9.59
Rot. Bonds22

About N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide

N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide (PubChem CID 58038990) has the molecular formula C58H78N8O6S2 and a molecular weight of 1047.45 g/mol. Its IUPAC name is N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide.

Molecular Properties

Compound NameN-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide
PubChem CID58038990
Molecular FormulaC58H78N8O6S2
Molecular Weight1047.45 g/mol
Exact Mass1046.55
IUPAC NameN-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCC(=O)N[C@H]2C[C@@H](c3nc(-c4ccccc4)cs3)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C3CCCCC3)C2)C[C@H]1c1nc(-c2ccccc2)cs1)C1CCCCC1
InChIInChI=1S/C58H78N8O6S2/c1-5-37(2)54(70)64-53(42-26-16-9-17-27-42)58(72)66-34-44(31-49(66)56-63-47(36-74-56)41-24-14-8-15-25-41)61-52(69)29-19-18-28-51(68)60-43-30-48(55-62-46(35-73-55)40-22-12-7-13-23-40)65(33-43)57(71)45(32-50(67)38(3)59-4)39-20-10-6-11-21-39/h7-8,12-15,22-25,35-39,42-45,48-49,53,59H,5-6,9-11,16-21,26-34H2,1-4H3,(H,60,68)(H,61,69)(H,64,70)/t37-,38+,43+,44+,45+,48+,49+,53+/m1/s1
InChIKeyVVUFVRDWDOKCHO-OTOASMJFSA-N
XLogP9.59
TPSA182.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.45
LogP ≤ 59.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide with MolForge

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Related Compounds

Marthiapeptide A
CID 71459810
N-{(1s)-1-Cyclohexyl-2-[(2s)-2-(4-Naphthalen-1-Yl-1,3-Thiazol-2-Yl)pyrrolidin-1-Yl]-2-Oxoethyl}-N~2~-Methyl-L-Alaninamide
CID 44820626
(S)-N-((S)-1-cyclohexyl-2-oxo-2-((S)-2-(4-phenylthiazol-2-yl)pyrrolidin-1-yl)ethyl)-2-(methylamino)propanamide
CID 46884409
Tawicyclamide A
CID 168010403
Arthrospiramide A
CID 168010382
(2R,5R,9S,16S,19S,25S)-9-benzyl-2-[(2S)-butan-2-yl]-16,25-di(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octazapentacyclo[26.2.1.15,8.112,15.019,23]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone
CID 163195428
[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
CID 72199943
1-(2-Phenylbutanoyl)-N~2~-[2-(2-phenyl-1,3-thiazol-4-YL)ethyl]-2-pyrrolidinecarboxamide
CID 75554489
1-(3-phenylpropanoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 75554500
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 44634194
N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorocyclohexa-1,3,5-triene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide
CID 58038924
N-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide
CID 58038944

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide?
The IUPAC name of N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide (CID 58038990) is N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide.
What is the SMILES notation for N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide?
The canonical SMILES for N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCC(=O)N[C@H]2C[C@@H](c3nc(-c4ccccc4)cs3)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C3CCCCC3)C2)C[C@H]1c1nc(-c2ccccc2)cs1)C1CCCCC1.
What is the InChIKey of N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide?
The InChIKey is VVUFVRDWDOKCHO-OTOASMJFSA-N. The full InChI is InChI=1S/C58H78N8O6S2/c1-5-37(2)54(70)64-53(42-26-16-9-17-27-42)58(72)66-34-44(31-49(66)56-63-47(36-74-56)41-24-14-8-15-25-41)61-52(69)29-19-18-28-51(68)60-43-30-48(55-62-46(35-73-55)40-22-12-7-13-23-40)65(33-43)57(71)45(32-50(67)38(3)59-4)39-20-10-6-11-21-39/h7-8,12-15,22-25,35-39,42-45,48-49,53,59H,5-6,9-11,16-21,26-34H2,1-4H3,(H,60,68)(H,61,69)(H,64,70)/t37-,38+,43+,44+,45+,48+,49+,53+/m1/s1.
What are the key properties of N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide?
N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide has a molecular weight of 1047.45 g/mol, XLogP of 9.59, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-N'-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide is sourced from PubChem (CID 58038990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).