(2S)-2-[acetyl-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid

C79H82N8O22 — CID 177488142

IUPAC(2S)-2-[acetyl-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(N)=O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C79H82N8O22/c1-51(88)81(59(73(96)97)37-52-23-9-2-10-24-52)45-67(90)83(61(75(100)101)39-54-27-13-4-14-28-54)47-69(92)85(63(77(104)105)41-56-31-17-6-18-32-56)49-71(94)87(65(79(108)109)43-58-35-21-8-22-36-58)50-72(95)86(64(78(106)107)42-57-33-19-7-20-34-57)48-70(93)84(62(76(102)103)40-55-29-15-5-16-30-55)46-68(91)82(44-66(80)89)60(74(98)99)38-53-25-11-3-12-26-53/h2-36,59-65H,37-50H2,1H3,(H2,80,89)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/t59-,60-,61-,62-,63-,64-,65-/m0/s1
InChIKeyIUDUZTODFSICLH-NVZLOTAFSA-N
MW1495.56 g/mol
LogP3.16
Rot. Bonds42

About (2S)-2-[acetyl-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid

(2S)-2-[acetyl-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid (PubChem CID 177488142) has the molecular formula C79H82N8O22 and a molecular weight of 1495.56 g/mol. Its IUPAC name is (2S)-2-[acetyl-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid
PubChem CID177488142
Molecular FormulaC79H82N8O22
Molecular Weight1495.56 g/mol
Exact Mass1494.55
IUPAC Name(2S)-2-[acetyl-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(N)=O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C79H82N8O22/c1-51(88)81(59(73(96)97)37-52-23-9-2-10-24-52)45-67(90)83(61(75(100)101)39-54-27-13-4-14-28-54)47-69(92)85(63(77(104)105)41-56-31-17-6-18-32-56)49-71(94)87(65(79(108)109)43-58-35-21-8-22-36-58)50-72(95)86(64(78(106)107)42-57-33-19-7-20-34-57)48-70(93)84(62(76(102)103)40-55-29-15-5-16-30-55)46-68(91)82(44-66(80)89)60(74(98)99)38-53-25-11-3-12-26-53/h2-36,59-65H,37-50H2,1H3,(H2,80,89)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/t59-,60-,61-,62-,63-,64-,65-/m0/s1
InChIKeyIUDUZTODFSICLH-NVZLOTAFSA-N
XLogP3.16
TPSA446.36 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds42
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001495.56
LogP ≤ 53.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze (2S)-2-[acetyl-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine
CID 125628
N-(N-Acetyl-3-phenyl-L-alanyl)-3-phenyl-L-alanine
CID 100135
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 9810515
hydrocinnamoyl-Gln-Cha-Asp-Leu-Phe-OH
CID 166626159
Phenylalanyl-phenylalanyl-phenylalanine
CID 75739
Schizopeptin 791
CID 10985632
tert-Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanyl-OH
CID 132822
(2S)-2-[[(1S)-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-phenylpropanoic acid;(2S)-2-[[(1S)-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[(2S,3S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-phenylpropanoic acid;(2S)-2-[[(1S)-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-phenylpropanoic acid
CID 11979770
Pexiganan Acetate
CID 16137672
Pfffff
CID 44440558
(S)-2-[(R)-2-((S)-2-{(R)-2-[(S)-2-(3-Adamantan-1-yl-ureido)-3-phenyl-propionylamino]-4-methyl-pentanoylamino}-3-phenyl-propionylamino)-4-methyl-pentanoylamino]-3-phenyl-propionic acid
CID 9988173
(S)-2-[(R)-2-((S)-2-{(R)-2-[(S)-2-(3-Isopropyl-ureido)-3-phenyl-propionylamino]-4-methyl-pentanoylamino}-3-phenyl-propionylamino)-4-methyl-pentanoylamino]-3-phenyl-propionic acid
CID 10101710

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[acetyl-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid (CID 177488142) is (2S)-2-[acetyl-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[acetyl-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[acetyl-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid is CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(N)=O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[acetyl-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid?
The InChIKey is IUDUZTODFSICLH-NVZLOTAFSA-N. The full InChI is InChI=1S/C79H82N8O22/c1-51(88)81(59(73(96)97)37-52-23-9-2-10-24-52)45-67(90)83(61(75(100)101)39-54-27-13-4-14-28-54)47-69(92)85(63(77(104)105)41-56-31-17-6-18-32-56)49-71(94)87(65(79(108)109)43-58-35-21-8-22-36-58)50-72(95)86(64(78(106)107)42-57-33-19-7-20-34-57)48-70(93)84(62(76(102)103)40-55-29-15-5-16-30-55)46-68(91)82(44-66(80)89)60(74(98)99)38-53-25-11-3-12-26-53/h2-36,59-65H,37-50H2,1H3,(H2,80,89)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/t59-,60-,61-,62-,63-,64-,65-/m0/s1.
What are the key properties of (2S)-2-[acetyl-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid?
(2S)-2-[acetyl-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid has a molecular weight of 1495.56 g/mol, XLogP of 3.16, 42 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 177488142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).