3-[[(2S)-6-[3-[2-[2-[[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid

C70H96F6N12O18 — CID 118531702

IUPAC3-[[(2S)-6-[3-[2-[2-[[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
SMILESCc1ccnc(NCCCC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCNC(=O)CCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCNc2cc(C)ccn2)C(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)C(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C70H96F6N12O18/c1-47-21-29-79-57(41-47)77-27-9-17-63(93)85-53(67(99)87-55(45-65(95)96)49-11-7-13-51(43-49)105-69(71,72)73)15-3-5-25-81-61(91)23-33-101-37-39-103-35-31-83-59(89)19-20-60(90)84-32-36-104-40-38-102-34-24-62(92)82-26-6-4-16-54(86-64(94)18-10-28-78-58-42-48(2)22-30-80-58)68(100)88-56(46-66(97)98)50-12-8-14-52(44-50)106-70(74,75)76/h7-8,11-14,21-22,29-30,41-44,53-56H,3-6,9-10,15-20,23-28,31-40,45-46H2,1-2H3,(H,77,79)(H,78,80)(H,81,91)(H,82,92)(H,83,89)(H,84,90)(H,85,93)(H,86,94)(H,87,99)(H,88,100)(H,95,96)(H,97,98)/t53-,54-,55?,56?/m0/s1
InChIKeyCQHMICNBDCBTCQ-WZOZNASDSA-N
MW1507.59 g/mol
LogP6.04
Rot. Bonds55

About 3-[[(2S)-6-[3-[2-[2-[[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid

3-[[(2S)-6-[3-[2-[2-[[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 118531702) has the molecular formula C70H96F6N12O18 and a molecular weight of 1507.59 g/mol. Its IUPAC name is 3-[[(2S)-6-[3-[2-[2-[[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-6-[3-[2-[2-[[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID118531702
Molecular FormulaC70H96F6N12O18
Molecular Weight1507.59 g/mol
Exact Mass1506.69
IUPAC Name3-[[(2S)-6-[3-[2-[2-[[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
SMILESCc1ccnc(NCCCC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCNC(=O)CCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCNc2cc(C)ccn2)C(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)C(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C70H96F6N12O18/c1-47-21-29-79-57(41-47)77-27-9-17-63(93)85-53(67(99)87-55(45-65(95)96)49-11-7-13-51(43-49)105-69(71,72)73)15-3-5-25-81-61(91)23-33-101-37-39-103-35-31-83-59(89)19-20-60(90)84-32-36-104-40-38-102-34-24-62(92)82-26-6-4-16-54(86-64(94)18-10-28-78-58-42-48(2)22-30-80-58)68(100)88-56(46-66(97)98)50-12-8-14-52(44-50)106-70(74,75)76/h7-8,11-14,21-22,29-30,41-44,53-56H,3-6,9-10,15-20,23-28,31-40,45-46H2,1-2H3,(H,77,79)(H,78,80)(H,81,91)(H,82,92)(H,83,89)(H,84,90)(H,85,93)(H,86,94)(H,87,99)(H,88,100)(H,95,96)(H,97,98)/t53-,54-,55?,56?/m0/s1
InChIKeyCQHMICNBDCBTCQ-WZOZNASDSA-N
XLogP6.04
TPSA412.62 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds55
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001507.59
LogP ≤ 56.04
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 3-[[(2S)-6-[3-[2-[2-[[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-6-[3-[2-[2-[[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[[(2S)-6-[3-[2-[2-[[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid (CID 118531702) is 3-[[(2S)-6-[3-[2-[2-[[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[[(2S)-6-[3-[2-[2-[[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[[(2S)-6-[3-[2-[2-[[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid is Cc1ccnc(NCCCC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCNC(=O)CCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCNc2cc(C)ccn2)C(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)C(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 3-[[(2S)-6-[3-[2-[2-[[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is CQHMICNBDCBTCQ-WZOZNASDSA-N. The full InChI is InChI=1S/C70H96F6N12O18/c1-47-21-29-79-57(41-47)77-27-9-17-63(93)85-53(67(99)87-55(45-65(95)96)49-11-7-13-51(43-49)105-69(71,72)73)15-3-5-25-81-61(91)23-33-101-37-39-103-35-31-83-59(89)19-20-60(90)84-32-36-104-40-38-102-34-24-62(92)82-26-6-4-16-54(86-64(94)18-10-28-78-58-42-48(2)22-30-80-58)68(100)88-56(46-66(97)98)50-12-8-14-52(44-50)106-70(74,75)76/h7-8,11-14,21-22,29-30,41-44,53-56H,3-6,9-10,15-20,23-28,31-40,45-46H2,1-2H3,(H,77,79)(H,78,80)(H,81,91)(H,82,92)(H,83,89)(H,84,90)(H,85,93)(H,86,94)(H,87,99)(H,88,100)(H,95,96)(H,97,98)/t53-,54-,55?,56?/m0/s1.
What are the key properties of 3-[[(2S)-6-[3-[2-[2-[[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?
3-[[(2S)-6-[3-[2-[2-[[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 1507.59 g/mol, XLogP of 6.04, 55 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-6-[3-[2-[2-[[4-[2-[2-[3-[[(5S)-6-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-5-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]hexanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 118531702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).