(5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-6-oxohexanoic acid;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid;(2S)-2-methyl-6-(3-pyridin-3-ylpropanoylamino)hexanoic acid;4-oxo-7-(2-propoxyethoxy)heptanoic acid

C116H170N18O29S — CID 163728825

About (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-6-oxohexanoic acid;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid;(2S)-2-methyl-6-(3-pyridin-3-ylpropanoylamino)hexanoic acid;4-oxo-7-(2-propoxyethoxy)heptanoic acid

(5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-6-oxohexanoic acid;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid;(2S)-2-methyl-6-(3-pyridin-3-ylpropanoylamino)hexanoic acid;4-oxo-7-(2-propoxyethoxy)heptanoic acid (PubChem CID 163728825) has the molecular formula C116H170N18O29S and a molecular weight of 2312.80 g/mol. Its IUPAC name is (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-6-oxohexanoic acid;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid;(2S)-2-methyl-6-(3-pyridin-3-ylpropanoylamino)hexanoic acid;4-oxo-7-(2-propoxyethoxy)heptanoic acid.

Molecular Properties

• Compound Name: (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-6-oxohexanoic acid;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid;(2S)-2-methyl-6-(3-pyridin-3-ylpropanoylamino)hexanoic acid;4-oxo-7-(2-propoxyethoxy)heptanoic acid
• PubChem CID: 163728825
• Molecular Formula: C116H170N18O29S
• Molecular Weight: 2312.80 g/mol
• Exact Mass: 2311.21
• IUPAC Name: (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-6-oxohexanoic acid;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid;(2S)-2-methyl-6-(3-pyridin-3-ylpropanoylamino)hexanoic acid;4-oxo-7-(2-propoxyethoxy)heptanoic acid
• SMILES: CCCOCCOCCCC(=O)CCC(=O)O.C[C@@H](CCCCNC(=O)CCc1cccnc1)C(=O)O.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)C[C@@H](CCCCNC(=O)CCc2cccnc2)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)[C@H](N)CS)C(N)=O)CCCCC2)cc1.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)O)cc1
• InChI: InChI=1S/C73H110N14O18S.C16H16N2O3.C15H22N2O3.C12H22O5/c1-51-13-3-4-16-58(51)86-72(101)83-55-23-20-52(21-24-55)47-56(88)48-54(15-5-9-33-77-61(89)25-22-53-14-12-32-76-49-53)68(97)85-60(18-11-19-66(94)95)70(99)87-73(30-7-2-8-31-73)71(100)82-38-42-105-46-45-104-40-36-79-63(91)27-26-62(90)78-35-39-102-43-44-103-41-37-80-64(92)28-29-65(93)84-59(67(75)96)17-6-10-34-81-69(98)57(74)50-106;1-11-4-2-3-5-14(11)18-16(21)17-13-8-6-12(7-9-13)10-15(19)20;1-12(15(19)20)5-2-3-10-17-14(18)8-7-13-6-4-9-16-11-13;1-2-7-16-9-10-17-8-3-4-11(13)5-6-12(14)15/h3-4,12-14,16,20-21,23-24,32,49,54,57,59-60,106H,2,5-11,15,17-19,22,25-31,33-48,50,74H2,1H3,(H2,75,96)(H,77,89)(H,78,90)(H,79,91)(H,80,92)(H,81,98)(H,82,100)(H,84,93)(H,85,97)(H,87,99)(H,94,95)(H2,83,86,101);2-9H,10H2,1H3,(H,19,20)(H2,17,18,21);4,6,9,11-12H,2-3,5,7-8,10H2,1H3,(H,17,18)(H,19,20);2-10H2,1H3,(H,14,15)/t54-,57-,59+,60+;;12-;/m1.0./s1
• InChIKey: KXWCSVVVANUVPF-HZPPHSFJSA-N
• XLogP: 9.17
• TPSA: 706.87 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 29
• Rotatable Bonds: 81
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2312.80
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-6-oxohexanoic acid;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid;(2S)-2-methyl-6-(3-pyridin-3-ylpropanoylamino)hexanoic acid;4-oxo-7-(2-propoxyethoxy)heptanoic acid?

The IUPAC name of (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-6-oxohexanoic acid;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid;(2S)-2-methyl-6-(3-pyridin-3-ylpropanoylamino)hexanoic acid;4-oxo-7-(2-propoxyethoxy)heptanoic acid (CID 163728825) is (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-6-oxohexanoic acid;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid;(2S)-2-methyl-6-(3-pyridin-3-ylpropanoylamino)hexanoic acid;4-oxo-7-(2-propoxyethoxy)heptanoic acid.

What is the SMILES notation for (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-6-oxohexanoic acid;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid;(2S)-2-methyl-6-(3-pyridin-3-ylpropanoylamino)hexanoic acid;4-oxo-7-(2-propoxyethoxy)heptanoic acid?

The canonical SMILES for (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-6-oxohexanoic acid;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid;(2S)-2-methyl-6-(3-pyridin-3-ylpropanoylamino)hexanoic acid;4-oxo-7-(2-propoxyethoxy)heptanoic acid is CCCOCCOCCCC(=O)CCC(=O)O.C[C@@H](CCCCNC(=O)CCc1cccnc1)C(=O)O.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)C[C@@H](CCCCNC(=O)CCc2cccnc2)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)[C@H](N)CS)C(N)=O)CCCCC2)cc1.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)O)cc1.

What is the InChIKey of (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-6-oxohexanoic acid;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid;(2S)-2-methyl-6-(3-pyridin-3-ylpropanoylamino)hexanoic acid;4-oxo-7-(2-propoxyethoxy)heptanoic acid?

The InChIKey is KXWCSVVVANUVPF-HZPPHSFJSA-N. The full InChI is InChI=1S/C73H110N14O18S.C16H16N2O3.C15H22N2O3.C12H22O5/c1-51-13-3-4-16-58(51)86-72(101)83-55-23-20-52(21-24-55)47-56(88)48-54(15-5-9-33-77-61(89)25-22-53-14-12-32-76-49-53)68(97)85-60(18-11-19-66(94)95)70(99)87-73(30-7-2-8-31-73)71(100)82-38-42-105-46-45-104-40-36-79-63(91)27-26-62(90)78-35-39-102-43-44-103-41-37-80-64(92)28-29-65(93)84-59(67(75)96)17-6-10-34-81-69(98)57(74)50-106;1-11-4-2-3-5-14(11)18-16(21)17-13-8-6-12(7-9-13)10-15(19)20;1-12(15(19)20)5-2-3-10-17-14(18)8-7-13-6-4-9-16-11-13;1-2-7-16-9-10-17-8-3-4-11(13)5-6-12(14)15/h3-4,12-14,16,20-21,23-24,32,49,54,57,59-60,106H,2,5-11,15,17-19,22,25-31,33-48,50,74H2,1H3,(H2,75,96)(H,77,89)(H,78,90)(H,79,91)(H,80,92)(H,81,98)(H,82,100)(H,84,93)(H,85,97)(H,87,99)(H,94,95)(H2,83,86,101);2-9H,10H2,1H3,(H,19,20)(H2,17,18,21);4,6,9,11-12H,2-3,5,7-8,10H2,1H3,(H,17,18)(H,19,20);2-10H2,1H3,(H,14,15)/t54-,57-,59+,60+;;12-;/m1.0./s1.

What are the key properties of (5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-6-oxohexanoic acid;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid;(2S)-2-methyl-6-(3-pyridin-3-ylpropanoylamino)hexanoic acid;4-oxo-7-(2-propoxyethoxy)heptanoic acid?

(5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-6-oxohexanoic acid;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid;(2S)-2-methyl-6-(3-pyridin-3-ylpropanoylamino)hexanoic acid;4-oxo-7-(2-propoxyethoxy)heptanoic acid has a molecular weight of 2312.80 g/mol, XLogP of 9.17, 81 rotatable bonds, 21 hydrogen bond donors, and 29 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-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-6-oxohexanoic acid;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid;(2S)-2-methyl-6-(3-pyridin-3-ylpropanoylamino)hexanoic acid;4-oxo-7-(2-propoxyethoxy)heptanoic acid is sourced from PubChem (CID 163728825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).