N-[4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]-N'-[4-[(2R)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]hexanediamide

C64H70F2N10O8 — CID 53374680

IUPACN-[4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]-N'-[4-[(2R)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]hexanediamide
SMILESCN[C@@H](C)C(=O)N[C@@H](Cc1ccc(NC(=O)CCCCC(=O)Nc2ccc(C[C@@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3c3cncc(C(=O)c4ccc(F)cc4)c3)cc2)cc1)C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C64H70F2N10O8/c1-39(67-3)61(81)73-53(63(83)75-29-7-9-55(75)45-33-47(37-69-35-45)59(79)43-17-21-49(65)22-18-43)31-41-13-25-51(26-14-41)71-57(77)11-5-6-12-58(78)72-52-27-15-42(16-28-52)32-54(74-62(82)40(2)68-4)64(84)76-30-8-10-56(76)46-34-48(38-70-36-46)60(80)44-19-23-50(66)24-20-44/h13-28,33-40,53-56,67-68H,5-12,29-32H2,1-4H3,(H,71,77)(H,72,78)(H,73,81)(H,74,82)/t39-,40-,53-,54+,55-,56-/m0/s1
InChIKeyPNBHWOVWFRZWCV-PQPNGHCMSA-N
MW1145.32 g/mol
LogP7.35
Rot. Bonds25

About N-[4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]-N'-[4-[(2R)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]hexanediamide

N-[4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]-N'-[4-[(2R)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]hexanediamide (PubChem CID 53374680) has the molecular formula C64H70F2N10O8 and a molecular weight of 1145.32 g/mol. Its IUPAC name is N-[4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]-N'-[4-[(2R)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]hexanediamide.

Molecular Properties

Compound NameN-[4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]-N'-[4-[(2R)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]hexanediamide
PubChem CID53374680
Molecular FormulaC64H70F2N10O8
Molecular Weight1145.32 g/mol
Exact Mass1144.53
IUPAC NameN-[4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]-N'-[4-[(2R)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]hexanediamide
SMILESCN[C@@H](C)C(=O)N[C@@H](Cc1ccc(NC(=O)CCCCC(=O)Nc2ccc(C[C@@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3c3cncc(C(=O)c4ccc(F)cc4)c3)cc2)cc1)C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C64H70F2N10O8/c1-39(67-3)61(81)73-53(63(83)75-29-7-9-55(75)45-33-47(37-69-35-45)59(79)43-17-21-49(65)22-18-43)31-41-13-25-51(26-14-41)71-57(77)11-5-6-12-58(78)72-52-27-15-42(16-28-52)32-54(74-62(82)40(2)68-4)64(84)76-30-8-10-56(76)46-34-48(38-70-36-46)60(80)44-19-23-50(66)24-20-44/h13-28,33-40,53-56,67-68H,5-12,29-32H2,1-4H3,(H,71,77)(H,72,78)(H,73,81)(H,74,82)/t39-,40-,53-,54+,55-,56-/m0/s1
InChIKeyPNBHWOVWFRZWCV-PQPNGHCMSA-N
XLogP7.35
TPSA241.00 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001145.32
LogP ≤ 57.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]-N'-[4-[(2R)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]hexanediamide with MolForge

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Related Compounds

N'-[4-[(1S)-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidine-1-carbonyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]cyclopropyl]phenyl]-N-[4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]hexanediamide
CID 159276570
[4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]carbamic acid
CID 123883745
(2S)-N-[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[4-[[(3S)-4-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutyl]sulfamoyl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-2-(methylamino)propanamide
CID 53374191
N-[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]-4-[4-[[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-oxo-5-[[(2S)-2-(tritritiomethylamino)propanoyl]amino]hexyl]carbamoyl]phenyl]benzamide
CID 53374876
tert-butyl N-[(2S)-1-[[(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 58402917
tert-butyl N-[1-[[6-amino-1-[2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 76777349
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluoro-N-methylanilino)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 24857541
4-[(2S)-3-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzenesulfonic acid
CID 155633803
N-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methyl]-4-[4-[[2-[5-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]-3-pyridinyl]-5-fluorophenyl]methylcarbamoyl]phenyl]benzamide
CID 76534451
(2S)-N-[(2S)-1-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 155068142
(2R)-N-[(2R)-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 142585372
(2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11684332

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]-N'-[4-[(2R)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]hexanediamide?
The IUPAC name of N-[4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]-N'-[4-[(2R)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]hexanediamide (CID 53374680) is N-[4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]-N'-[4-[(2R)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]hexanediamide.
What is the SMILES notation for N-[4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]-N'-[4-[(2R)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]hexanediamide?
The canonical SMILES for N-[4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]-N'-[4-[(2R)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]hexanediamide is CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(NC(=O)CCCCC(=O)Nc2ccc(C[C@@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3c3cncc(C(=O)c4ccc(F)cc4)c3)cc2)cc1)C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1.
What is the InChIKey of N-[4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]-N'-[4-[(2R)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]hexanediamide?
The InChIKey is PNBHWOVWFRZWCV-PQPNGHCMSA-N. The full InChI is InChI=1S/C64H70F2N10O8/c1-39(67-3)61(81)73-53(63(83)75-29-7-9-55(75)45-33-47(37-69-35-45)59(79)43-17-21-49(65)22-18-43)31-41-13-25-51(26-14-41)71-57(77)11-5-6-12-58(78)72-52-27-15-42(16-28-52)32-54(74-62(82)40(2)68-4)64(84)76-30-8-10-56(76)46-34-48(38-70-36-46)60(80)44-19-23-50(66)24-20-44/h13-28,33-40,53-56,67-68H,5-12,29-32H2,1-4H3,(H,71,77)(H,72,78)(H,73,81)(H,74,82)/t39-,40-,53-,54+,55-,56-/m0/s1.
What are the key properties of N-[4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]-N'-[4-[(2R)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]hexanediamide?
N-[4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]-N'-[4-[(2R)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]hexanediamide has a molecular weight of 1145.32 g/mol, XLogP of 7.35, 25 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]-N'-[4-[(2R)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]hexanediamide is sourced from PubChem (CID 53374680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).