5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[6-[[5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-2-fluorobenzoyl]amino]hexyl]-2-fluorobenzamide

C62H82F2N10O6 — CID 57388838

IUPAC5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[6-[[5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-2-fluorobenzoyl]amino]hexyl]-2-fluorobenzamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-c2ccc(F)c(C(=O)NCCCCCCNC(=O)c3cc(-c4cncc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)c4)ccc3F)c2)c1)C1CCCCC1
InChIInChI=1S/C62H82F2N10O6/c1-39(65-3)57(75)71-55(41-17-9-7-10-18-41)61(79)73-29-15-21-53(73)47-31-45(35-67-37-47)43-23-25-51(63)49(33-43)59(77)69-27-13-5-6-14-28-70-60(78)50-34-44(24-26-52(50)64)46-32-48(38-68-36-46)54-22-16-30-74(54)62(80)56(42-19-11-8-12-20-42)72-58(76)40(2)66-4/h23-26,31-42,53-56,65-66H,5-22,27-30H2,1-4H3,(H,69,77)(H,70,78)(H,71,75)(H,72,76)/t39-,40-,53-,54-,55-,56-/m0/s1
InChIKeyZJOJYWUNESPLCB-SHGOGIJKSA-N
MW1101.40 g/mol
LogP8.48
Rot. Bonds23

About 5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[6-[[5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-2-fluorobenzoyl]amino]hexyl]-2-fluorobenzamide

5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[6-[[5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-2-fluorobenzoyl]amino]hexyl]-2-fluorobenzamide (PubChem CID 57388838) has the molecular formula C62H82F2N10O6 and a molecular weight of 1101.40 g/mol. Its IUPAC name is 5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[6-[[5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-2-fluorobenzoyl]amino]hexyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[6-[[5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-2-fluorobenzoyl]amino]hexyl]-2-fluorobenzamide
PubChem CID57388838
Molecular FormulaC62H82F2N10O6
Molecular Weight1101.40 g/mol
Exact Mass1100.64
IUPAC Name5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[6-[[5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-2-fluorobenzoyl]amino]hexyl]-2-fluorobenzamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-c2ccc(F)c(C(=O)NCCCCCCNC(=O)c3cc(-c4cncc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)c4)ccc3F)c2)c1)C1CCCCC1
InChIInChI=1S/C62H82F2N10O6/c1-39(65-3)57(75)71-55(41-17-9-7-10-18-41)61(79)73-29-15-21-53(73)47-31-45(35-67-37-47)43-23-25-51(63)49(33-43)59(77)69-27-13-5-6-14-28-70-60(78)50-34-44(24-26-52(50)64)46-32-48(38-68-36-46)54-22-16-30-74(54)62(80)56(42-19-11-8-12-20-42)72-58(76)40(2)66-4/h23-26,31-42,53-56,65-66H,5-22,27-30H2,1-4H3,(H,69,77)(H,70,78)(H,71,75)(H,72,76)/t39-,40-,53-,54-,55-,56-/m0/s1
InChIKeyZJOJYWUNESPLCB-SHGOGIJKSA-N
XLogP8.48
TPSA206.86 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.40
LogP ≤ 58.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[6-[[5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-2-fluorobenzoyl]amino]hexyl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[6-[[5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-2-fluorobenzoyl]amino]hexyl]-2-fluorobenzamide?
The IUPAC name of 5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[6-[[5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-2-fluorobenzoyl]amino]hexyl]-2-fluorobenzamide (CID 57388838) is 5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[6-[[5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-2-fluorobenzoyl]amino]hexyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[6-[[5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-2-fluorobenzoyl]amino]hexyl]-2-fluorobenzamide?
The canonical SMILES for 5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[6-[[5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-2-fluorobenzoyl]amino]hexyl]-2-fluorobenzamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-c2ccc(F)c(C(=O)NCCCCCCNC(=O)c3cc(-c4cncc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)c4)ccc3F)c2)c1)C1CCCCC1.
What is the InChIKey of 5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[6-[[5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-2-fluorobenzoyl]amino]hexyl]-2-fluorobenzamide?
The InChIKey is ZJOJYWUNESPLCB-SHGOGIJKSA-N. The full InChI is InChI=1S/C62H82F2N10O6/c1-39(65-3)57(75)71-55(41-17-9-7-10-18-41)61(79)73-29-15-21-53(73)47-31-45(35-67-37-47)43-23-25-51(63)49(33-43)59(77)69-27-13-5-6-14-28-70-60(78)50-34-44(24-26-52(50)64)46-32-48(38-68-36-46)54-22-16-30-74(54)62(80)56(42-19-11-8-12-20-42)72-58(76)40(2)66-4/h23-26,31-42,53-56,65-66H,5-22,27-30H2,1-4H3,(H,69,77)(H,70,78)(H,71,75)(H,72,76)/t39-,40-,53-,54-,55-,56-/m0/s1.
What are the key properties of 5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[6-[[5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-2-fluorobenzoyl]amino]hexyl]-2-fluorobenzamide?
5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[6-[[5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-2-fluorobenzoyl]amino]hexyl]-2-fluorobenzamide has a molecular weight of 1101.40 g/mol, XLogP of 8.48, 23 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[6-[[5-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-2-fluorobenzoyl]amino]hexyl]-2-fluorobenzamide is sourced from PubChem (CID 57388838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).