tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[7-[[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxohexyl]amino]-7-oxoheptanoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C69H92F2N10O12 — CID 88903376

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[7-[[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxohexyl]amino]-7-oxoheptanoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@@H](CCCCNC(=O)CCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1)C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C69H92F2N10O12/c1-44(78(9)66(90)92-68(3,4)5)62(86)76-54(64(88)80-36-18-22-56(80)48-38-50(42-72-40-48)60(84)46-26-30-52(70)31-27-46)20-14-16-34-74-58(82)24-12-11-13-25-59(83)75-35-17-15-21-55(77-63(87)45(2)79(10)67(91)93-69(6,7)8)65(89)81-37-19-23-57(81)49-39-51(43-73-41-49)61(85)47-28-32-53(71)33-29-47/h26-33,38-45,54-57H,11-25,34-37H2,1-10H3,(H,74,82)(H,75,83)(H,76,86)(H,77,87)/t44-,45-,54-,55-,56-,57-/m0/s1
InChIKeyXIBDOZADIGRNMK-PKXDNTCRSA-N
MW1291.55 g/mol
LogP9.25
Rot. Bonds30

About tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[7-[[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxohexyl]amino]-7-oxoheptanoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[7-[[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxohexyl]amino]-7-oxoheptanoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 88903376) has the molecular formula C69H92F2N10O12 and a molecular weight of 1291.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[7-[[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxohexyl]amino]-7-oxoheptanoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[7-[[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxohexyl]amino]-7-oxoheptanoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID88903376
Molecular FormulaC69H92F2N10O12
Molecular Weight1291.55 g/mol
Exact Mass1290.69
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[7-[[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxohexyl]amino]-7-oxoheptanoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@@H](CCCCNC(=O)CCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1)C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C69H92F2N10O12/c1-44(78(9)66(90)92-68(3,4)5)62(86)76-54(64(88)80-36-18-22-56(80)48-38-50(42-72-40-48)60(84)46-26-30-52(70)31-27-46)20-14-16-34-74-58(82)24-12-11-13-25-59(83)75-35-17-15-21-55(77-63(87)45(2)79(10)67(91)93-69(6,7)8)65(89)81-37-19-23-57(81)49-39-51(43-73-41-49)61(85)47-28-32-53(71)33-29-47/h26-33,38-45,54-57H,11-25,34-37H2,1-10H3,(H,74,82)(H,75,83)(H,76,86)(H,77,87)/t44-,45-,54-,55-,56-,57-/m0/s1
InChIKeyXIBDOZADIGRNMK-PKXDNTCRSA-N
XLogP9.25
TPSA276.02 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001291.55
LogP ≤ 59.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[7-[[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxohexyl]amino]-7-oxoheptanoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[7-[[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxohexyl]amino]-7-oxoheptanoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[7-[[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxohexyl]amino]-7-oxoheptanoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 88903376) is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[7-[[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxohexyl]amino]-7-oxoheptanoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[7-[[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxohexyl]amino]-7-oxoheptanoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[7-[[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxohexyl]amino]-7-oxoheptanoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@@H](CCCCNC(=O)CCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1)C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[7-[[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxohexyl]amino]-7-oxoheptanoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is XIBDOZADIGRNMK-PKXDNTCRSA-N. The full InChI is InChI=1S/C69H92F2N10O12/c1-44(78(9)66(90)92-68(3,4)5)62(86)76-54(64(88)80-36-18-22-56(80)48-38-50(42-72-40-48)60(84)46-26-30-52(70)31-27-46)20-14-16-34-74-58(82)24-12-11-13-25-59(83)75-35-17-15-21-55(77-63(87)45(2)79(10)67(91)93-69(6,7)8)65(89)81-37-19-23-57(81)49-39-51(43-73-41-49)61(85)47-28-32-53(71)33-29-47/h26-33,38-45,54-57H,11-25,34-37H2,1-10H3,(H,74,82)(H,75,83)(H,76,86)(H,77,87)/t44-,45-,54-,55-,56-,57-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[7-[[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxohexyl]amino]-7-oxoheptanoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[7-[[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxohexyl]amino]-7-oxoheptanoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1291.55 g/mol, XLogP of 9.25, 30 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-6-[[7-[[(5S)-6-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxohexyl]amino]-7-oxoheptanoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 88903376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).