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

C56H76N10O6S2 — CID 44633163

IUPACN,N'-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide
SMILESCN[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](NC(=O)[C@H](C)NC)C3CCCCC3)C2)C[C@H]1c1nc(-c2ccccc2)cs1)C1CCCCC1
InChIInChI=1S/C56H76N10O6S2/c1-35(57-3)51(69)63-49(39-23-13-7-14-24-39)55(71)65-31-41(29-45(65)53-61-43(33-73-53)37-19-9-5-10-20-37)59-47(67)27-17-18-28-48(68)60-42-30-46(54-62-44(34-74-54)38-21-11-6-12-22-38)66(32-42)56(72)50(40-25-15-8-16-26-40)64-52(70)36(2)58-4/h5-6,9-12,19-22,33-36,39-42,45-46,49-50,57-58H,7-8,13-18,23-32H2,1-4H3,(H,59,67)(H,60,68)(H,63,69)(H,64,70)/t35-,36-,41-,42-,45-,46-,49-,50-/m0/s1
InChIKeyFNSAHYPNEJYAIJ-UQVPVSMSSA-N
MW1049.42 g/mol
LogP7.06
Rot. Bonds21

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

N,N'-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide (PubChem CID 44633163) has the molecular formula C56H76N10O6S2 and a molecular weight of 1049.42 g/mol. Its IUPAC name is N,N'-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide
PubChem CID44633163
Molecular FormulaC56H76N10O6S2
Molecular Weight1049.42 g/mol
Exact Mass1048.54
IUPAC NameN,N'-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide
SMILESCN[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](NC(=O)[C@H](C)NC)C3CCCCC3)C2)C[C@H]1c1nc(-c2ccccc2)cs1)C1CCCCC1
InChIInChI=1S/C56H76N10O6S2/c1-35(57-3)51(69)63-49(39-23-13-7-14-24-39)55(71)65-31-41(29-45(65)53-61-43(33-73-53)37-19-9-5-10-20-37)59-47(67)27-17-18-28-48(68)60-42-30-46(54-62-44(34-74-54)38-21-11-6-12-22-38)66(32-42)56(72)50(40-25-15-8-16-26-40)64-52(70)36(2)58-4/h5-6,9-12,19-22,33-36,39-42,45-46,49-50,57-58H,7-8,13-18,23-32H2,1-4H3,(H,59,67)(H,60,68)(H,63,69)(H,64,70)/t35-,36-,41-,42-,45-,46-,49-,50-/m0/s1
InChIKeyFNSAHYPNEJYAIJ-UQVPVSMSSA-N
XLogP7.06
TPSA206.86 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001049.42
LogP ≤ 57.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide?
The IUPAC name of N,N'-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide (CID 44633163) is N,N'-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide.
What is the SMILES notation for N,N'-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide?
The canonical SMILES for N,N'-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide is CN[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](NC(=O)[C@H](C)NC)C3CCCCC3)C2)C[C@H]1c1nc(-c2ccccc2)cs1)C1CCCCC1.
What is the InChIKey of N,N'-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide?
The InChIKey is FNSAHYPNEJYAIJ-UQVPVSMSSA-N. The full InChI is InChI=1S/C56H76N10O6S2/c1-35(57-3)51(69)63-49(39-23-13-7-14-24-39)55(71)65-31-41(29-45(65)53-61-43(33-73-53)37-19-9-5-10-20-37)59-47(67)27-17-18-28-48(68)60-42-30-46(54-62-44(34-74-54)38-21-11-6-12-22-38)66(32-42)56(72)50(40-25-15-8-16-26-40)64-52(70)36(2)58-4/h5-6,9-12,19-22,33-36,39-42,45-46,49-50,57-58H,7-8,13-18,23-32H2,1-4H3,(H,59,67)(H,60,68)(H,63,69)(H,64,70)/t35-,36-,41-,42-,45-,46-,49-,50-/m0/s1.
What are the key properties of N,N'-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide?
N,N'-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide has a molecular weight of 1049.42 g/mol, XLogP of 7.06, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide is sourced from PubChem (CID 44633163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).