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

C66H74F2N10O8 — CID 53374876

IUPACN-[(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
SMILES[3H]C([3H])([3H])N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)c1ccc(-c2ccc(C(=O)NCCCC[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/C66H74F2N10O8/c1-41(69-3)61(81)75-55(65(85)77-33-9-13-57(77)49-35-51(39-71-37-49)59(79)45-23-27-53(67)28-24-45)11-5-7-31-73-63(83)47-19-15-43(16-20-47)44-17-21-48(22-18-44)64(84)74-32-8-6-12-56(76-62(82)42(2)70-4)66(86)78-34-10-14-58(78)50-36-52(40-72-38-50)60(80)46-25-29-54(68)30-26-46/h15-30,35-42,55-58,69-70H,5-14,31-34H2,1-4H3,(H,73,83)(H,74,84)(H,75,81)(H,76,82)/t41-,42-,55-,56-,57-,58-/m0/s1/i3T3
InChIKeyKLADKEUPPHQHDN-QXDLWXAHSA-N
MW1179.40 g/mol
LogP7.60
Rot. Bonds28

About 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

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 (PubChem CID 53374876) has the molecular formula C66H74F2N10O8 and a molecular weight of 1179.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID53374876
Molecular FormulaC66H74F2N10O8
Molecular Weight1179.40 g/mol
Exact Mass1178.59
IUPAC NameN-[(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
SMILES[3H]C([3H])([3H])N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)c1ccc(-c2ccc(C(=O)NCCCC[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/C66H74F2N10O8/c1-41(69-3)61(81)75-55(65(85)77-33-9-13-57(77)49-35-51(39-71-37-49)59(79)45-23-27-53(67)28-24-45)11-5-7-31-73-63(83)47-19-15-43(16-20-47)44-17-21-48(22-18-44)64(84)74-32-8-6-12-56(76-62(82)42(2)70-4)66(86)78-34-10-14-58(78)50-36-52(40-72-38-50)60(80)46-25-29-54(68)30-26-46/h15-30,35-42,55-58,69-70H,5-14,31-34H2,1-4H3,(H,73,83)(H,74,84)(H,75,81)(H,76,82)/t41-,42-,55-,56-,57-,58-/m0/s1/i3T3
InChIKeyKLADKEUPPHQHDN-QXDLWXAHSA-N
XLogP7.60
TPSA241.00 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001179.40
LogP ≤ 57.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [3H]C([3H])([3H])N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)c1ccc(-c2ccc(C(=O)NCCCC[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-[(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?
The InChIKey is KLADKEUPPHQHDN-QXDLWXAHSA-N. The full InChI is InChI=1S/C66H74F2N10O8/c1-41(69-3)61(81)75-55(65(85)77-33-9-13-57(77)49-35-51(39-71-37-49)59(79)45-23-27-53(67)28-24-45)11-5-7-31-73-63(83)47-19-15-43(16-20-47)44-17-21-48(22-18-44)64(84)74-32-8-6-12-56(76-62(82)42(2)70-4)66(86)78-34-10-14-58(78)50-36-52(40-72-38-50)60(80)46-25-29-54(68)30-26-46/h15-30,35-42,55-58,69-70H,5-14,31-34H2,1-4H3,(H,73,83)(H,74,84)(H,75,81)(H,76,82)/t41-,42-,55-,56-,57-,58-/m0/s1/i3T3.
What are the key properties of 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?
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 has a molecular weight of 1179.40 g/mol, XLogP of 7.60, 28 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53374876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).