(2S)-2-[[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;ethyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoate

C88H116N12O15 — CID 158884246

IUPAC(2S)-2-[[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;ethyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C30H40N4O5.2C29H38N4O5/c1-3-39-30(37)26(17-16-21-11-5-4-6-12-21)33-25(15-9-10-18-31)28(35)34-27(29(36)38-2)19-22-20-32-24-14-8-7-13-23(22)24;2*1-2-38-29(37)25(16-15-20-10-4-3-5-11-20)32-24(14-8-9-17-30)27(34)33-26(28(35)36)18-21-19-31-23-13-7-6-12-22(21)23/h4-8,11-14,20,25-27,32-33H,3,9-10,15-19,31H2,1-2H3,(H,34,35);2*3-7,10-13,19,24-26,31-32H,2,8-9,14-18,30H2,1H3,(H,33,34)(H,35,36)/t25-,26-,27-;24-,25?,26-;24-,25-,26-/m000/s1
InChIKeyJDKKDVNDIUUOMF-UMNCXKPJSA-N
MW1581.96 g/mol
LogP8.88
Rot. Bonds48

About (2S)-2-[[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;ethyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoate

(2S)-2-[[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;ethyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoate (PubChem CID 158884246) has the molecular formula C88H116N12O15 and a molecular weight of 1581.96 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;ethyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;ethyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoate
PubChem CID158884246
Molecular FormulaC88H116N12O15
Molecular Weight1581.96 g/mol
Exact Mass1580.87
IUPAC Name(2S)-2-[[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;ethyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C30H40N4O5.2C29H38N4O5/c1-3-39-30(37)26(17-16-21-11-5-4-6-12-21)33-25(15-9-10-18-31)28(35)34-27(29(36)38-2)19-22-20-32-24-14-8-7-13-23(22)24;2*1-2-38-29(37)25(16-15-20-10-4-3-5-11-20)32-24(14-8-9-17-30)27(34)33-26(28(35)36)18-21-19-31-23-13-7-6-12-22(21)23/h4-8,11-14,20,25-27,32-33H,3,9-10,15-19,31H2,1-2H3,(H,34,35);2*3-7,10-13,19,24-26,31-32H,2,8-9,14-18,30H2,1H3,(H,33,34)(H,35,36)/t25-,26-,27-;24-,25?,26-;24-,25-,26-/m000/s1
InChIKeyJDKKDVNDIUUOMF-UMNCXKPJSA-N
XLogP8.88
TPSA428.62 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds48
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001581.96
LogP ≤ 58.88
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;ethyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175706884
(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 172916372
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-(1H-indol-3-yl)butanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 11284002
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10276355
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10140609
methyl (2S)-2-[[(2S,3S)-3,7-diamino-2-hydroxyheptanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 56662598
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 21106032
2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 14275203
(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145458140
(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 175695799
2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 19947458
2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18296017

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;ethyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoate?
The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;ethyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoate (CID 158884246) is (2S)-2-[[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;ethyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoate.
What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;ethyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoate?
The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;ethyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoate is CCOC(=O)C(CCc1ccccc1)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC.
What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;ethyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoate?
The InChIKey is JDKKDVNDIUUOMF-UMNCXKPJSA-N. The full InChI is InChI=1S/C30H40N4O5.2C29H38N4O5/c1-3-39-30(37)26(17-16-21-11-5-4-6-12-21)33-25(15-9-10-18-31)28(35)34-27(29(36)38-2)19-22-20-32-24-14-8-7-13-23(22)24;2*1-2-38-29(37)25(16-15-20-10-4-3-5-11-20)32-24(14-8-9-17-30)27(34)33-26(28(35)36)18-21-19-31-23-13-7-6-12-22(21)23/h4-8,11-14,20,25-27,32-33H,3,9-10,15-19,31H2,1-2H3,(H,34,35);2*3-7,10-13,19,24-26,31-32H,2,8-9,14-18,30H2,1H3,(H,33,34)(H,35,36)/t25-,26-,27-;24-,25?,26-;24-,25-,26-/m000/s1.
What are the key properties of (2S)-2-[[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;ethyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoate?
(2S)-2-[[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;ethyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoate has a molecular weight of 1581.96 g/mol, XLogP of 8.88, 48 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;ethyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoate is sourced from PubChem (CID 158884246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).