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

C65H70F2N10O8 — CID 159276570

IUPACN'-[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
SMILESCN[C@@H](C)C(=O)N[C@@H](Cc1ccc(NC(=O)CCCCC(=O)Nc2ccc([C@@H]3CC3(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/C65H70F2N10O8/c1-39(68-3)61(82)74-54(63(84)76-29-7-9-55(76)45-32-47(37-70-35-45)59(80)43-15-21-49(66)22-16-43)31-41-13-25-51(26-14-41)72-57(78)11-5-6-12-58(79)73-52-27-19-42(20-28-52)53-34-65(53,75-62(83)40(2)69-4)64(85)77-30-8-10-56(77)46-33-48(38-71-36-46)60(81)44-17-23-50(67)24-18-44/h13-28,32-33,35-40,53-56,68-69H,5-12,29-31,34H2,1-4H3,(H,72,78)(H,73,79)(H,74,82)(H,75,83)/t39-,40-,53-,54-,55-,56-,65?/m0/s1
InChIKeyKYJNGPVQSMAXHC-ATGCOPLSSA-N
MW1157.33 g/mol
LogP7.67
Rot. Bonds24

About 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

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 (PubChem CID 159276570) has the molecular formula C65H70F2N10O8 and a molecular weight of 1157.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID159276570
Molecular FormulaC65H70F2N10O8
Molecular Weight1157.33 g/mol
Exact Mass1156.53
IUPAC NameN'-[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
SMILESCN[C@@H](C)C(=O)N[C@@H](Cc1ccc(NC(=O)CCCCC(=O)Nc2ccc([C@@H]3CC3(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/C65H70F2N10O8/c1-39(68-3)61(82)74-54(63(84)76-29-7-9-55(76)45-32-47(37-70-35-45)59(80)43-15-21-49(66)22-16-43)31-41-13-25-51(26-14-41)72-57(78)11-5-6-12-58(79)73-52-27-19-42(20-28-52)53-34-65(53,75-62(83)40(2)69-4)64(85)77-30-8-10-56(77)46-33-48(38-71-36-46)60(81)44-17-23-50(67)24-18-44/h13-28,32-33,35-40,53-56,68-69H,5-12,29-31,34H2,1-4H3,(H,72,78)(H,73,79)(H,74,82)(H,75,83)/t39-,40-,53-,54-,55-,56-,65?/m0/s1
InChIKeyKYJNGPVQSMAXHC-ATGCOPLSSA-N
XLogP7.67
TPSA241.00 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001157.33
LogP ≤ 57.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[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
(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-[(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
(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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(NC(=O)CCCCC(=O)Nc2ccc([C@@H]3CC3(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-[(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?
The InChIKey is KYJNGPVQSMAXHC-ATGCOPLSSA-N. The full InChI is InChI=1S/C65H70F2N10O8/c1-39(68-3)61(82)74-54(63(84)76-29-7-9-55(76)45-32-47(37-70-35-45)59(80)43-15-21-49(66)22-16-43)31-41-13-25-51(26-14-41)72-57(78)11-5-6-12-58(79)73-52-27-19-42(20-28-52)53-34-65(53,75-62(83)40(2)69-4)64(85)77-30-8-10-56(77)46-33-48(38-71-36-46)60(81)44-17-23-50(67)24-18-44/h13-28,32-33,35-40,53-56,68-69H,5-12,29-31,34H2,1-4H3,(H,72,78)(H,73,79)(H,74,82)(H,75,83)/t39-,40-,53-,54-,55-,56-,65?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1157.33 g/mol, XLogP of 7.67, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159276570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).