(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;acetic acid

C82H106ClN23O14 — CID 70697644

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;acetic acid
SMILESCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Nc2n[nH]c(N)n2)cc1)C(=O)N[C@H](Cc1ccc(Nc2n[nH]c(N)n2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.CC(=O)O
InChIInChI=1S/C80H102ClN23O12.C2H4O2/c1-44(2)35-59(68(108)91-58(16-9-10-33-86-45(3)4)76(116)104-34-12-17-66(104)75(115)87-46(5)67(82)107)92-70(110)62(38-49-21-28-56(29-22-49)89-79-98-77(83)100-102-79)94-72(112)63(39-50-23-30-57(31-24-50)90-80-99-78(84)101-103-80)96-74(114)65(43-105)97-73(113)64(41-52-13-11-32-85-42-52)95-71(111)61(37-48-19-26-55(81)27-20-48)93-69(109)60(88-47(6)106)40-51-18-25-53-14-7-8-15-54(53)36-51;1-2(3)4/h7-8,11,13-15,18-32,36,42,44-46,58-66,86,105H,9-10,12,16-17,33-35,37-41,43H2,1-6H3,(H2,82,107)(H,87,115)(H,88,106)(H,91,108)(H,92,110)(H,93,109)(H,94,112)(H,95,111)(H,96,114)(H,97,113)(H4,83,89,98,100,102)(H4,84,90,99,101,103);1H3,(H,3,4)/t46-,58+,59+,60-,61-,62-,63+,64-,65+,66+;/m1./s1
InChIKeyUYXOLEHMGDKCEI-OKBORMFFSA-N
MW1673.35 g/mol
LogP2.47
Rot. Bonds42

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;acetic acid

(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;acetic acid (PubChem CID 70697644) has the molecular formula C82H106ClN23O14 and a molecular weight of 1673.35 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;acetic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;acetic acid
PubChem CID70697644
Molecular FormulaC82H106ClN23O14
Molecular Weight1673.35 g/mol
Exact Mass1671.80
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;acetic acid
SMILESCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Nc2n[nH]c(N)n2)cc1)C(=O)N[C@H](Cc1ccc(Nc2n[nH]c(N)n2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.CC(=O)O
InChIInChI=1S/C80H102ClN23O12.C2H4O2/c1-44(2)35-59(68(108)91-58(16-9-10-33-86-45(3)4)76(116)104-34-12-17-66(104)75(115)87-46(5)67(82)107)92-70(110)62(38-49-21-28-56(29-22-49)89-79-98-77(83)100-102-79)94-72(112)63(39-50-23-30-57(31-24-50)90-80-99-78(84)101-103-80)96-74(114)65(43-105)97-73(113)64(41-52-13-11-32-85-42-52)95-71(111)61(37-48-19-26-55(81)27-20-48)93-69(109)60(88-47(6)106)40-51-18-25-53-14-7-8-15-54(53)36-51;1-2(3)4/h7-8,11,13-15,18-32,36,42,44-46,58-66,86,105H,9-10,12,16-17,33-35,37-41,43H2,1-6H3,(H2,82,107)(H,87,115)(H,88,106)(H,91,108)(H,92,110)(H,93,109)(H,94,112)(H,95,111)(H,96,114)(H,97,113)(H4,83,89,98,100,102)(H4,84,90,99,101,103);1H3,(H,3,4)/t46-,58+,59+,60-,61-,62-,63+,64-,65+,66+;/m1./s1
InChIKeyUYXOLEHMGDKCEI-OKBORMFFSA-N
XLogP2.47
TPSA566.99 Ų
H-Bond Donors19
H-Bond Acceptors23
Rotatable Bonds42
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001673.35
LogP ≤ 52.47
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;acetic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;acetic acid (CID 70697644) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;acetic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;acetic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;acetic acid is CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Nc2n[nH]c(N)n2)cc1)C(=O)N[C@H](Cc1ccc(Nc2n[nH]c(N)n2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.CC(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;acetic acid?
The InChIKey is UYXOLEHMGDKCEI-OKBORMFFSA-N. The full InChI is InChI=1S/C80H102ClN23O12.C2H4O2/c1-44(2)35-59(68(108)91-58(16-9-10-33-86-45(3)4)76(116)104-34-12-17-66(104)75(115)87-46(5)67(82)107)92-70(110)62(38-49-21-28-56(29-22-49)89-79-98-77(83)100-102-79)94-72(112)63(39-50-23-30-57(31-24-50)90-80-99-78(84)101-103-80)96-74(114)65(43-105)97-73(113)64(41-52-13-11-32-85-42-52)95-71(111)61(37-48-19-26-55(81)27-20-48)93-69(109)60(88-47(6)106)40-51-18-25-53-14-7-8-15-54(53)36-51;1-2(3)4/h7-8,11,13-15,18-32,36,42,44-46,58-66,86,105H,9-10,12,16-17,33-35,37-41,43H2,1-6H3,(H2,82,107)(H,87,115)(H,88,106)(H,91,108)(H,92,110)(H,93,109)(H,94,112)(H,95,111)(H,96,114)(H,97,113)(H4,83,89,98,100,102)(H4,84,90,99,101,103);1H3,(H,3,4)/t46-,58+,59+,60-,61-,62-,63+,64-,65+,66+;/m1./s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;acetic acid?
(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;acetic acid has a molecular weight of 1673.35 g/mol, XLogP of 2.47, 42 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;acetic acid is sourced from PubChem (CID 70697644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).