(3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C41H55N7O10 — CID 166626836

IUPAC(3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)/C=C/c1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C41H55N7O10/c1-25(2)20-30(38(54)48-33(41(57)58)22-27-12-7-4-8-13-27)45-40(56)32(23-36(51)52)47-39(55)31(21-26-10-5-3-6-11-26)46-37(53)29(16-17-34(42)49)44-35(50)18-15-28-14-9-19-43-24-28/h4,7-9,12-15,18-19,24-26,29-33H,3,5-6,10-11,16-17,20-23H2,1-2H3,(H2,42,49)(H,44,50)(H,45,56)(H,46,53)(H,47,55)(H,48,54)(H,51,52)(H,57,58)/b18-15+/t29-,30-,31-,32-,33-/m0/s1
InChIKeyRTRXWYWTQFLKDN-FDBXHMNTSA-N
MW805.93 g/mol
LogP1.60
Rot. Bonds23

About (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 166626836) has the molecular formula C41H55N7O10 and a molecular weight of 805.93 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID166626836
Molecular FormulaC41H55N7O10
Molecular Weight805.93 g/mol
Exact Mass805.40
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)/C=C/c1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C41H55N7O10/c1-25(2)20-30(38(54)48-33(41(57)58)22-27-12-7-4-8-13-27)45-40(56)32(23-36(51)52)47-39(55)31(21-26-10-5-3-6-11-26)46-37(53)29(16-17-34(42)49)44-35(50)18-15-28-14-9-19-43-24-28/h4,7-9,12-15,18-19,24-26,29-33H,3,5-6,10-11,16-17,20-23H2,1-2H3,(H2,42,49)(H,44,50)(H,45,56)(H,46,53)(H,47,55)(H,48,54)(H,51,52)(H,57,58)/b18-15+/t29-,30-,31-,32-,33-/m0/s1
InChIKeyRTRXWYWTQFLKDN-FDBXHMNTSA-N
XLogP1.60
TPSA276.08 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.93
LogP ≤ 51.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 166626836) is (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)/C=C/c1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is RTRXWYWTQFLKDN-FDBXHMNTSA-N. The full InChI is InChI=1S/C41H55N7O10/c1-25(2)20-30(38(54)48-33(41(57)58)22-27-12-7-4-8-13-27)45-40(56)32(23-36(51)52)47-39(55)31(21-26-10-5-3-6-11-26)46-37(53)29(16-17-34(42)49)44-35(50)18-15-28-14-9-19-43-24-28/h4,7-9,12-15,18-19,24-26,29-33H,3,5-6,10-11,16-17,20-23H2,1-2H3,(H2,42,49)(H,44,50)(H,45,56)(H,46,53)(H,47,55)(H,48,54)(H,51,52)(H,57,58)/b18-15+/t29-,30-,31-,32-,33-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 805.93 g/mol, XLogP of 1.60, 23 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 166626836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).