(5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid

C76H107N15O20 — CID 129261187

IUPAC(5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)/C=C/c2cccnc2)C(=O)N[C@@H](CCCC(=O)O)C(=O)NC2(C(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)CCN3C(=O)C=CC3=O)C(N)=O)CCCCC2)cc1
InChIInChI=1S/C76H107N15O20/c1-53-13-3-4-15-57(53)89-75(107)85-56-23-20-54(21-24-56)51-67(98)87-59(17-6-10-36-79-61(92)25-22-55-14-12-35-78-52-55)72(104)88-60(18-11-19-70(101)102)73(105)90-76(33-7-2-8-34-76)74(106)84-41-46-111-50-49-110-44-39-82-63(94)27-26-62(93)81-38-43-108-47-48-109-45-40-83-64(95)28-29-66(97)86-58(71(77)103)16-5-9-37-80-65(96)32-42-91-68(99)30-31-69(91)100/h3-4,12-15,20-25,30-31,35,52,58-60H,2,5-11,16-19,26-29,32-34,36-51H2,1H3,(H2,77,103)(H,79,92)(H,80,96)(H,81,93)(H,82,94)(H,83,95)(H,84,106)(H,86,97)(H,87,98)(H,88,104)(H,90,105)(H,101,102)(H2,85,89,107)/b25-22+/t58-,59-,60-/m0/s1
InChIKeyJIPAZDQODUQNHW-FGFMTXHZSA-N
MW1550.78 g/mol
LogP1.28
Rot. Bonds55

About (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid

(5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid (PubChem CID 129261187) has the molecular formula C76H107N15O20 and a molecular weight of 1550.78 g/mol. Its IUPAC name is (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name(5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
PubChem CID129261187
Molecular FormulaC76H107N15O20
Molecular Weight1550.78 g/mol
Exact Mass1549.78
IUPAC Name(5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)/C=C/c2cccnc2)C(=O)N[C@@H](CCCC(=O)O)C(=O)NC2(C(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)CCN3C(=O)C=CC3=O)C(N)=O)CCCCC2)cc1
InChIInChI=1S/C76H107N15O20/c1-53-13-3-4-15-57(53)89-75(107)85-56-23-20-54(21-24-56)51-67(98)87-59(17-6-10-36-79-61(92)25-22-55-14-12-35-78-52-55)72(104)88-60(18-11-19-70(101)102)73(105)90-76(33-7-2-8-34-76)74(106)84-41-46-111-50-49-110-44-39-82-63(94)27-26-62(93)81-38-43-108-47-48-109-45-40-83-64(95)28-29-66(97)86-58(71(77)103)16-5-9-37-80-65(96)32-42-91-68(99)30-31-69(91)100/h3-4,12-15,20-25,30-31,35,52,58-60H,2,5-11,16-19,26-29,32-34,36-51H2,1H3,(H2,77,103)(H,79,92)(H,80,96)(H,81,93)(H,82,94)(H,83,95)(H,84,106)(H,86,97)(H,87,98)(H,88,104)(H,90,105)(H,101,102)(H2,85,89,107)/b25-22+/t58-,59-,60-/m0/s1
InChIKeyJIPAZDQODUQNHW-FGFMTXHZSA-N
XLogP1.28
TPSA499.71 Ų
H-Bond Donors14
H-Bond Acceptors20
Rotatable Bonds55
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001550.78
LogP ≤ 51.28
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?
The IUPAC name of (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid (CID 129261187) is (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid.
What is the SMILES notation for (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?
The canonical SMILES for (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)/C=C/c2cccnc2)C(=O)N[C@@H](CCCC(=O)O)C(=O)NC2(C(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)CCN3C(=O)C=CC3=O)C(N)=O)CCCCC2)cc1.
What is the InChIKey of (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?
The InChIKey is JIPAZDQODUQNHW-FGFMTXHZSA-N. The full InChI is InChI=1S/C76H107N15O20/c1-53-13-3-4-15-57(53)89-75(107)85-56-23-20-54(21-24-56)51-67(98)87-59(17-6-10-36-79-61(92)25-22-55-14-12-35-78-52-55)72(104)88-60(18-11-19-70(101)102)73(105)90-76(33-7-2-8-34-76)74(106)84-41-46-111-50-49-110-44-39-82-63(94)27-26-62(93)81-38-43-108-47-48-109-45-40-83-64(95)28-29-66(97)86-58(71(77)103)16-5-9-37-80-65(96)32-42-91-68(99)30-31-69(91)100/h3-4,12-15,20-25,30-31,35,52,58-60H,2,5-11,16-19,26-29,32-34,36-51H2,1H3,(H2,77,103)(H,79,92)(H,80,96)(H,81,93)(H,82,94)(H,83,95)(H,84,106)(H,86,97)(H,87,98)(H,88,104)(H,90,105)(H,101,102)(H2,85,89,107)/b25-22+/t58-,59-,60-/m0/s1.
What are the key properties of (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?
(5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid has a molecular weight of 1550.78 g/mol, XLogP of 1.28, 55 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 129261187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).