N-[(E,2S,7S)-1,8-bis[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-[(2-ethylquinoline-3-carbonyl)amino]-1,8-dioxooct-4-en-2-yl]-2-ethylquinoline-3-carboxamide

C66H80N12O8 — CID 46914460

IUPACN-[(E,2S,7S)-1,8-bis[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-[(2-ethylquinoline-3-carbonyl)amino]-1,8-dioxooct-4-en-2-yl]-2-ethylquinoline-3-carboxamide
SMILESCCc1nc2ccccc2cc1C(=O)N[C@@H](C/C=C/C[C@H](NC(=O)c1cc2ccccc2nc1CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN
InChIInChI=1S/C66H80N12O8/c1-3-49-47(41-45-25-11-13-27-51(45)71-49)59(79)73-53(65(85)77-37-17-31-57(77)63(83)75-55(61(81)69-35-19-33-67)39-43-21-7-5-8-22-43)29-15-16-30-54(74-60(80)48-42-46-26-12-14-28-52(46)72-50(48)4-2)66(86)78-38-18-32-58(78)64(84)76-56(62(82)70-36-20-34-68)40-44-23-9-6-10-24-44/h5-16,21-28,41-42,53-58H,3-4,17-20,29-40,67-68H2,1-2H3,(H,69,81)(H,70,82)(H,73,79)(H,74,80)(H,75,83)(H,76,84)/b16-15+/t53-,54-,55-,56-,57-,58-/m0/s1
InChIKeyZFRPLRSLJYLANY-SMWAHTPCSA-N
MW1169.44 g/mol
LogP4.51
Rot. Bonds28

About N-[(E,2S,7S)-1,8-bis[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-[(2-ethylquinoline-3-carbonyl)amino]-1,8-dioxooct-4-en-2-yl]-2-ethylquinoline-3-carboxamide

N-[(E,2S,7S)-1,8-bis[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-[(2-ethylquinoline-3-carbonyl)amino]-1,8-dioxooct-4-en-2-yl]-2-ethylquinoline-3-carboxamide (PubChem CID 46914460) has the molecular formula C66H80N12O8 and a molecular weight of 1169.44 g/mol. Its IUPAC name is N-[(E,2S,7S)-1,8-bis[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-[(2-ethylquinoline-3-carbonyl)amino]-1,8-dioxooct-4-en-2-yl]-2-ethylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(E,2S,7S)-1,8-bis[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-[(2-ethylquinoline-3-carbonyl)amino]-1,8-dioxooct-4-en-2-yl]-2-ethylquinoline-3-carboxamide
PubChem CID46914460
Molecular FormulaC66H80N12O8
Molecular Weight1169.44 g/mol
Exact Mass1168.62
IUPAC NameN-[(E,2S,7S)-1,8-bis[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-[(2-ethylquinoline-3-carbonyl)amino]-1,8-dioxooct-4-en-2-yl]-2-ethylquinoline-3-carboxamide
SMILESCCc1nc2ccccc2cc1C(=O)N[C@@H](C/C=C/C[C@H](NC(=O)c1cc2ccccc2nc1CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN
InChIInChI=1S/C66H80N12O8/c1-3-49-47(41-45-25-11-13-27-51(45)71-49)59(79)73-53(65(85)77-37-17-31-57(77)63(83)75-55(61(81)69-35-19-33-67)39-43-21-7-5-8-22-43)29-15-16-30-54(74-60(80)48-42-46-26-12-14-28-52(46)72-50(48)4-2)66(86)78-38-18-32-58(78)64(84)76-56(62(82)70-36-20-34-68)40-44-23-9-6-10-24-44/h5-16,21-28,41-42,53-58H,3-4,17-20,29-40,67-68H2,1-2H3,(H,69,81)(H,70,82)(H,73,79)(H,74,80)(H,75,83)(H,76,84)/b16-15+/t53-,54-,55-,56-,57-,58-/m0/s1
InChIKeyZFRPLRSLJYLANY-SMWAHTPCSA-N
XLogP4.51
TPSA293.04 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.44
LogP ≤ 54.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,7S)-1,8-bis[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-[(2-ethylquinoline-3-carbonyl)amino]-1,8-dioxooct-4-en-2-yl]-2-ethylquinoline-3-carboxamide?
The IUPAC name of N-[(E,2S,7S)-1,8-bis[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-[(2-ethylquinoline-3-carbonyl)amino]-1,8-dioxooct-4-en-2-yl]-2-ethylquinoline-3-carboxamide (CID 46914460) is N-[(E,2S,7S)-1,8-bis[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-[(2-ethylquinoline-3-carbonyl)amino]-1,8-dioxooct-4-en-2-yl]-2-ethylquinoline-3-carboxamide.
What is the SMILES notation for N-[(E,2S,7S)-1,8-bis[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-[(2-ethylquinoline-3-carbonyl)amino]-1,8-dioxooct-4-en-2-yl]-2-ethylquinoline-3-carboxamide?
The canonical SMILES for N-[(E,2S,7S)-1,8-bis[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-[(2-ethylquinoline-3-carbonyl)amino]-1,8-dioxooct-4-en-2-yl]-2-ethylquinoline-3-carboxamide is CCc1nc2ccccc2cc1C(=O)N[C@@H](C/C=C/C[C@H](NC(=O)c1cc2ccccc2nc1CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN.
What is the InChIKey of N-[(E,2S,7S)-1,8-bis[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-[(2-ethylquinoline-3-carbonyl)amino]-1,8-dioxooct-4-en-2-yl]-2-ethylquinoline-3-carboxamide?
The InChIKey is ZFRPLRSLJYLANY-SMWAHTPCSA-N. The full InChI is InChI=1S/C66H80N12O8/c1-3-49-47(41-45-25-11-13-27-51(45)71-49)59(79)73-53(65(85)77-37-17-31-57(77)63(83)75-55(61(81)69-35-19-33-67)39-43-21-7-5-8-22-43)29-15-16-30-54(74-60(80)48-42-46-26-12-14-28-52(46)72-50(48)4-2)66(86)78-38-18-32-58(78)64(84)76-56(62(82)70-36-20-34-68)40-44-23-9-6-10-24-44/h5-16,21-28,41-42,53-58H,3-4,17-20,29-40,67-68H2,1-2H3,(H,69,81)(H,70,82)(H,73,79)(H,74,80)(H,75,83)(H,76,84)/b16-15+/t53-,54-,55-,56-,57-,58-/m0/s1.
What are the key properties of N-[(E,2S,7S)-1,8-bis[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-[(2-ethylquinoline-3-carbonyl)amino]-1,8-dioxooct-4-en-2-yl]-2-ethylquinoline-3-carboxamide?
N-[(E,2S,7S)-1,8-bis[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-[(2-ethylquinoline-3-carbonyl)amino]-1,8-dioxooct-4-en-2-yl]-2-ethylquinoline-3-carboxamide has a molecular weight of 1169.44 g/mol, XLogP of 4.51, 28 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,7S)-1,8-bis[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-7-[(2-ethylquinoline-3-carbonyl)amino]-1,8-dioxooct-4-en-2-yl]-2-ethylquinoline-3-carboxamide is sourced from PubChem (CID 46914460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).