3-(4-aminophenyl)-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid;3-[4-(ethylamino)phenyl]-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid

C70H98N10O16 — CID 158866788

IUPAC3-(4-aminophenyl)-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid;3-[4-(ethylamino)phenyl]-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid
SMILESCCC(CCCCNC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)CCC(=O)NC(Cc1ccc(N)cc1)C(=O)O)C(=O)NC.CCNc1ccc(CC(NC(=O)CCC(=O)[C@H](CCC(=O)NCCCCC(CC)C(=O)NC)NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C36H51N5O8.C34H47N5O8/c1-4-27(34(45)37-3)13-9-10-22-39-32(43)20-18-29(41-36(48)49-24-26-11-7-6-8-12-26)31(42)19-21-33(44)40-30(35(46)47)23-25-14-16-28(17-15-25)38-5-2;1-3-25(32(43)36-2)11-7-8-20-37-30(41)18-16-27(39-34(46)47-22-24-9-5-4-6-10-24)29(40)17-19-31(42)38-28(33(44)45)21-23-12-14-26(35)15-13-23/h6-8,11-12,14-17,27,29-30,38H,4-5,9-10,13,18-24H2,1-3H3,(H,37,45)(H,39,43)(H,40,44)(H,41,48)(H,46,47);4-6,9-10,12-15,25,27-28H,3,7-8,11,16-22,35H2,1-2H3,(H,36,43)(H,37,41)(H,38,42)(H,39,46)(H,44,45)/t27?,29-,30?;25?,27-,28?/m00/s1
InChIKeyJBIJLJMSZKXLDO-OBNWLSEWSA-N
MW1335.61 g/mol
LogP6.58
Rot. Bonds44

About 3-(4-aminophenyl)-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid;3-[4-(ethylamino)phenyl]-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid

3-(4-aminophenyl)-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid;3-[4-(ethylamino)phenyl]-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid (PubChem CID 158866788) has the molecular formula C70H98N10O16 and a molecular weight of 1335.61 g/mol. Its IUPAC name is 3-(4-aminophenyl)-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid;3-[4-(ethylamino)phenyl]-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-aminophenyl)-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid;3-[4-(ethylamino)phenyl]-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid
PubChem CID158866788
Molecular FormulaC70H98N10O16
Molecular Weight1335.61 g/mol
Exact Mass1334.72
IUPAC Name3-(4-aminophenyl)-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid;3-[4-(ethylamino)phenyl]-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid
SMILESCCC(CCCCNC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)CCC(=O)NC(Cc1ccc(N)cc1)C(=O)O)C(=O)NC.CCNc1ccc(CC(NC(=O)CCC(=O)[C@H](CCC(=O)NCCCCC(CC)C(=O)NC)NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C36H51N5O8.C34H47N5O8/c1-4-27(34(45)37-3)13-9-10-22-39-32(43)20-18-29(41-36(48)49-24-26-11-7-6-8-12-26)31(42)19-21-33(44)40-30(35(46)47)23-25-14-16-28(17-15-25)38-5-2;1-3-25(32(43)36-2)11-7-8-20-37-30(41)18-16-27(39-34(46)47-22-24-9-5-4-6-10-24)29(40)17-19-31(42)38-28(33(44)45)21-23-12-14-26(35)15-13-23/h6-8,11-12,14-17,27,29-30,38H,4-5,9-10,13,18-24H2,1-3H3,(H,37,45)(H,39,43)(H,40,44)(H,41,48)(H,46,47);4-6,9-10,12-15,25,27-28H,3,7-8,11,16-22,35H2,1-2H3,(H,36,43)(H,37,41)(H,38,42)(H,39,46)(H,44,45)/t27?,29-,30?;25?,27-,28?/m00/s1
InChIKeyJBIJLJMSZKXLDO-OBNWLSEWSA-N
XLogP6.58
TPSA398.05 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds44
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001335.61
LogP ≤ 56.58
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(4-aminophenyl)-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid;3-[4-(ethylamino)phenyl]-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid with MolForge

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Related Compounds

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CID 160966247
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CID 22309274
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benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
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benzyl N-[1-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid;3-[4-(ethylamino)phenyl]-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid?
The IUPAC name of 3-(4-aminophenyl)-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid;3-[4-(ethylamino)phenyl]-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid (CID 158866788) is 3-(4-aminophenyl)-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid;3-[4-(ethylamino)phenyl]-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-aminophenyl)-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid;3-[4-(ethylamino)phenyl]-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid?
The canonical SMILES for 3-(4-aminophenyl)-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid;3-[4-(ethylamino)phenyl]-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid is CCC(CCCCNC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)CCC(=O)NC(Cc1ccc(N)cc1)C(=O)O)C(=O)NC.CCNc1ccc(CC(NC(=O)CCC(=O)[C@H](CCC(=O)NCCCCC(CC)C(=O)NC)NC(=O)OCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 3-(4-aminophenyl)-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid;3-[4-(ethylamino)phenyl]-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid?
The InChIKey is JBIJLJMSZKXLDO-OBNWLSEWSA-N. The full InChI is InChI=1S/C36H51N5O8.C34H47N5O8/c1-4-27(34(45)37-3)13-9-10-22-39-32(43)20-18-29(41-36(48)49-24-26-11-7-6-8-12-26)31(42)19-21-33(44)40-30(35(46)47)23-25-14-16-28(17-15-25)38-5-2;1-3-25(32(43)36-2)11-7-8-20-37-30(41)18-16-27(39-34(46)47-22-24-9-5-4-6-10-24)29(40)17-19-31(42)38-28(33(44)45)21-23-12-14-26(35)15-13-23/h6-8,11-12,14-17,27,29-30,38H,4-5,9-10,13,18-24H2,1-3H3,(H,37,45)(H,39,43)(H,40,44)(H,41,48)(H,46,47);4-6,9-10,12-15,25,27-28H,3,7-8,11,16-22,35H2,1-2H3,(H,36,43)(H,37,41)(H,38,42)(H,39,46)(H,44,45)/t27?,29-,30?;25?,27-,28?/m00/s1.
What are the key properties of 3-(4-aminophenyl)-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid;3-[4-(ethylamino)phenyl]-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid?
3-(4-aminophenyl)-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid;3-[4-(ethylamino)phenyl]-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid has a molecular weight of 1335.61 g/mol, XLogP of 6.58, 44 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid;3-[4-(ethylamino)phenyl]-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid is sourced from PubChem (CID 158866788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).