[4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]butanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-[[(2S)-4-methyl-1-[[(2S)-1-[(2S)-2-[[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[methyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]carbamoylazanide;yttrium

C80H106ClN16O12Y- — CID 157066328

IUPAC[4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]butanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-[[(2S)-4-methyl-1-[[(2S)-1-[(2S)-2-[[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[methyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]carbamoylazanide;yttrium
SMILESCC[C@H](NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2c(c1)CC=CC2)NC(C)=O)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@H](Cc1ccc(NC([NH-])=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN(C)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)NC.[Y]
InChIInChI=1S/C80H107ClN16O12.Y/c1-10-61(89-74(103)68(45-55-17-15-36-85-46-55)95-77(106)66(41-51-23-30-58(81)31-24-51)93-73(102)64(87-50(7)98)44-54-22-29-56-18-11-12-19-57(56)40-54)71(100)92-65(42-52-25-32-59(82)33-26-52)76(105)94-67(43-53-27-34-60(35-28-53)88-80(83)109)75(104)91-63(39-47(2)3)72(101)90-62(20-13-14-37-96(9)48(4)5)79(108)97-38-16-21-69(97)78(107)86-49(6)70(99)84-8;/h11-12,15,17,22-36,40,46-49,61-69H,10,13-14,16,18-21,37-39,41-45,82H2,1-9H3,(H13,83,84,86,87,88,89,90,91,92,93,94,95,98,99,100,101,102,103,104,105,106,107,109);/p-1/t49-,61+,62+,63+,64-,65+,66-,67-,68-,69+;/m1./s1
InChIKeyDPHHSEUFXPYJER-JHQRGDMOSA-M
MW1608.19 g/mol
LogP5.17
Rot. Bonds39

About [4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]butanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-[[(2S)-4-methyl-1-[[(2S)-1-[(2S)-2-[[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[methyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]carbamoylazanide;yttrium

[4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]butanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-[[(2S)-4-methyl-1-[[(2S)-1-[(2S)-2-[[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[methyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]carbamoylazanide;yttrium (PubChem CID 157066328) has the molecular formula C80H106ClN16O12Y- and a molecular weight of 1608.19 g/mol. Its IUPAC name is [4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]butanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-[[(2S)-4-methyl-1-[[(2S)-1-[(2S)-2-[[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[methyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]carbamoylazanide;yttrium.

Molecular Properties

Compound Name[4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]butanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-[[(2S)-4-methyl-1-[[(2S)-1-[(2S)-2-[[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[methyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]carbamoylazanide;yttrium
PubChem CID157066328
Molecular FormulaC80H106ClN16O12Y-
Molecular Weight1608.19 g/mol
Exact Mass1606.69
IUPAC Name[4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]butanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-[[(2S)-4-methyl-1-[[(2S)-1-[(2S)-2-[[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[methyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]carbamoylazanide;yttrium
SMILESCC[C@H](NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2c(c1)CC=CC2)NC(C)=O)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@H](Cc1ccc(NC([NH-])=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN(C)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)NC.[Y]
InChIInChI=1S/C80H107ClN16O12.Y/c1-10-61(89-74(103)68(45-55-17-15-36-85-46-55)95-77(106)66(41-51-23-30-58(81)31-24-51)93-73(102)64(87-50(7)98)44-54-22-29-56-18-11-12-19-57(56)40-54)71(100)92-65(42-52-25-32-59(82)33-26-52)76(105)94-67(43-53-27-34-60(35-28-53)88-80(83)109)75(104)91-63(39-47(2)3)72(101)90-62(20-13-14-37-96(9)48(4)5)79(108)97-38-16-21-69(97)78(107)86-49(6)70(99)84-8;/h11-12,15,17,22-36,40,46-49,61-69H,10,13-14,16,18-21,37-39,41-45,82H2,1-9H3,(H13,83,84,86,87,88,89,90,91,92,93,94,95,98,99,100,101,102,103,104,105,106,107,109);/p-1/t49-,61+,62+,63+,64-,65+,66-,67-,68-,69+;/m1./s1
InChIKeyDPHHSEUFXPYJER-JHQRGDMOSA-M
XLogP5.17
TPSA406.36 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds39
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001608.19
LogP ≤ 55.17
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]butanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-[[(2S)-4-methyl-1-[[(2S)-1-[(2S)-2-[[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[methyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]carbamoylazanide;yttrium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]butanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-[[(2S)-4-methyl-1-[[(2S)-1-[(2S)-2-[[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[methyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]carbamoylazanide;yttrium?
The IUPAC name of [4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]butanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-[[(2S)-4-methyl-1-[[(2S)-1-[(2S)-2-[[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[methyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]carbamoylazanide;yttrium (CID 157066328) is [4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]butanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-[[(2S)-4-methyl-1-[[(2S)-1-[(2S)-2-[[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[methyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]carbamoylazanide;yttrium.
What is the SMILES notation for [4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]butanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-[[(2S)-4-methyl-1-[[(2S)-1-[(2S)-2-[[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[methyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]carbamoylazanide;yttrium?
The canonical SMILES for [4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]butanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-[[(2S)-4-methyl-1-[[(2S)-1-[(2S)-2-[[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[methyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]carbamoylazanide;yttrium is CC[C@H](NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2c(c1)CC=CC2)NC(C)=O)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@H](Cc1ccc(NC([NH-])=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN(C)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)NC.[Y].
What is the InChIKey of [4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]butanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-[[(2S)-4-methyl-1-[[(2S)-1-[(2S)-2-[[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[methyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]carbamoylazanide;yttrium?
The InChIKey is DPHHSEUFXPYJER-JHQRGDMOSA-M. The full InChI is InChI=1S/C80H107ClN16O12.Y/c1-10-61(89-74(103)68(45-55-17-15-36-85-46-55)95-77(106)66(41-51-23-30-58(81)31-24-51)93-73(102)64(87-50(7)98)44-54-22-29-56-18-11-12-19-57(56)40-54)71(100)92-65(42-52-25-32-59(82)33-26-52)76(105)94-67(43-53-27-34-60(35-28-53)88-80(83)109)75(104)91-63(39-47(2)3)72(101)90-62(20-13-14-37-96(9)48(4)5)79(108)97-38-16-21-69(97)78(107)86-49(6)70(99)84-8;/h11-12,15,17,22-36,40,46-49,61-69H,10,13-14,16,18-21,37-39,41-45,82H2,1-9H3,(H13,83,84,86,87,88,89,90,91,92,93,94,95,98,99,100,101,102,103,104,105,106,107,109);/p-1/t49-,61+,62+,63+,64-,65+,66-,67-,68-,69+;/m1./s1.
What are the key properties of [4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]butanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-[[(2S)-4-methyl-1-[[(2S)-1-[(2S)-2-[[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[methyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]carbamoylazanide;yttrium?
[4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]butanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-[[(2S)-4-methyl-1-[[(2S)-1-[(2S)-2-[[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[methyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]carbamoylazanide;yttrium has a molecular weight of 1608.19 g/mol, XLogP of 5.17, 39 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(5,8-dihydronaphthalen-2-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]butanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-[[(2S)-4-methyl-1-[[(2S)-1-[(2S)-2-[[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[methyl(propan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]carbamoylazanide;yttrium is sourced from PubChem (CID 157066328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).