N-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide

C70H82F2N10O6 — CID 57389344

IUPACN-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-c2ccc(F)cc2CNC(=O)c2ccc(-c3ccc(C(=O)NCc4cc(F)ccc4-c4cncc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)c4)cc3)cc2)c1)C1CCCCC1
InChIInChI=1S/C70H82F2N10O6/c1-43(73-3)65(83)79-63(47-13-7-5-8-14-47)69(87)81-31-11-17-61(81)55-33-51(37-75-39-55)59-29-27-57(71)35-53(59)41-77-67(85)49-23-19-45(20-24-49)46-21-25-50(26-22-46)68(86)78-42-54-36-58(72)28-30-60(54)52-34-56(40-76-38-52)62-18-12-32-82(62)70(88)64(48-15-9-6-10-16-48)80-66(84)44(2)74-4/h19-30,33-40,43-44,47-48,61-64,73-74H,5-18,31-32,41-42H2,1-4H3,(H,77,85)(H,78,86)(H,79,83)(H,80,84)/t43-,44-,61-,62-,63-,64-/m0/s1
InChIKeyMZOSJSCTFRNVMS-PDAHXLKQSA-N
MW1197.49 g/mol
LogP10.29
Rot. Bonds21

About N-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide

N-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide (PubChem CID 57389344) has the molecular formula C70H82F2N10O6 and a molecular weight of 1197.49 g/mol. Its IUPAC name is N-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide
PubChem CID57389344
Molecular FormulaC70H82F2N10O6
Molecular Weight1197.49 g/mol
Exact Mass1196.64
IUPAC NameN-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-c2ccc(F)cc2CNC(=O)c2ccc(-c3ccc(C(=O)NCc4cc(F)ccc4-c4cncc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)c4)cc3)cc2)c1)C1CCCCC1
InChIInChI=1S/C70H82F2N10O6/c1-43(73-3)65(83)79-63(47-13-7-5-8-14-47)69(87)81-31-11-17-61(81)55-33-51(37-75-39-55)59-29-27-57(71)35-53(59)41-77-67(85)49-23-19-45(20-24-49)46-21-25-50(26-22-46)68(86)78-42-54-36-58(72)28-30-60(54)52-34-56(40-76-38-52)62-18-12-32-82(62)70(88)64(48-15-9-6-10-16-48)80-66(84)44(2)74-4/h19-30,33-40,43-44,47-48,61-64,73-74H,5-18,31-32,41-42H2,1-4H3,(H,77,85)(H,78,86)(H,79,83)(H,80,84)/t43-,44-,61-,62-,63-,64-/m0/s1
InChIKeyMZOSJSCTFRNVMS-PDAHXLKQSA-N
XLogP10.29
TPSA206.86 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001197.49
LogP ≤ 510.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide?
The IUPAC name of N-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide (CID 57389344) is N-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide.
What is the SMILES notation for N-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide?
The canonical SMILES for N-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-c2ccc(F)cc2CNC(=O)c2ccc(-c3ccc(C(=O)NCc4cc(F)ccc4-c4cncc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)c4)cc3)cc2)c1)C1CCCCC1.
What is the InChIKey of N-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide?
The InChIKey is MZOSJSCTFRNVMS-PDAHXLKQSA-N. The full InChI is InChI=1S/C70H82F2N10O6/c1-43(73-3)65(83)79-63(47-13-7-5-8-14-47)69(87)81-31-11-17-61(81)55-33-51(37-75-39-55)59-29-27-57(71)35-53(59)41-77-67(85)49-23-19-45(20-24-49)46-21-25-50(26-22-46)68(86)78-42-54-36-58(72)28-30-60(54)52-34-56(40-76-38-52)62-18-12-32-82(62)70(88)64(48-15-9-6-10-16-48)80-66(84)44(2)74-4/h19-30,33-40,43-44,47-48,61-64,73-74H,5-18,31-32,41-42H2,1-4H3,(H,77,85)(H,78,86)(H,79,83)(H,80,84)/t43-,44-,61-,62-,63-,64-/m0/s1.
What are the key properties of N-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide?
N-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide has a molecular weight of 1197.49 g/mol, XLogP of 10.29, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide is sourced from PubChem (CID 57389344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).