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

C42H58N6O10 — CID 166626159

IUPAC(3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(3-phenylpropanoylamino)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)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C42H58N6O10/c1-26(2)22-31(39(54)48-34(42(57)58)24-29-16-10-5-11-17-29)45-41(56)33(25-37(51)52)47-40(55)32(23-28-14-8-4-9-15-28)46-38(53)30(19-20-35(43)49)44-36(50)21-18-27-12-6-3-7-13-27/h3,5-7,10-13,16-17,26,28,30-34H,4,8-9,14-15,18-25H2,1-2H3,(H2,43,49)(H,44,50)(H,45,56)(H,46,53)(H,47,55)(H,48,54)(H,51,52)(H,57,58)/t30-,31-,32-,33-,34-/m0/s1
InChIKeyWQOCQQWHTONASW-LJADHVKFSA-N
MW806.96 g/mol
LogP2.13
Rot. Bonds24

About (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(3-phenylpropanoylamino)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-(3-phenylpropanoylamino)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 166626159) has the molecular formula C42H58N6O10 and a molecular weight of 806.96 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(3-phenylpropanoylamino)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-(3-phenylpropanoylamino)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 CID166626159
Molecular FormulaC42H58N6O10
Molecular Weight806.96 g/mol
Exact Mass806.42
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(3-phenylpropanoylamino)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)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C42H58N6O10/c1-26(2)22-31(39(54)48-34(42(57)58)24-29-16-10-5-11-17-29)45-41(56)33(25-37(51)52)47-40(55)32(23-28-14-8-4-9-15-28)46-38(53)30(19-20-35(43)49)44-36(50)21-18-27-12-6-3-7-13-27/h3,5-7,10-13,16-17,26,28,30-34H,4,8-9,14-15,18-25H2,1-2H3,(H2,43,49)(H,44,50)(H,45,56)(H,46,53)(H,47,55)(H,48,54)(H,51,52)(H,57,58)/t30-,31-,32-,33-,34-/m0/s1
InChIKeyWQOCQQWHTONASW-LJADHVKFSA-N
XLogP2.13
TPSA263.19 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.96
LogP ≤ 52.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(3-phenylpropanoylamino)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-(3-phenylpropanoylamino)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-(3-phenylpropanoylamino)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 166626159) is (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(3-phenylpropanoylamino)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-(3-phenylpropanoylamino)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-(3-phenylpropanoylamino)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)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(3-phenylpropanoylamino)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 WQOCQQWHTONASW-LJADHVKFSA-N. The full InChI is InChI=1S/C42H58N6O10/c1-26(2)22-31(39(54)48-34(42(57)58)24-29-16-10-5-11-17-29)45-41(56)33(25-37(51)52)47-40(55)32(23-28-14-8-4-9-15-28)46-38(53)30(19-20-35(43)49)44-36(50)21-18-27-12-6-3-7-13-27/h3,5-7,10-13,16-17,26,28,30-34H,4,8-9,14-15,18-25H2,1-2H3,(H2,43,49)(H,44,50)(H,45,56)(H,46,53)(H,47,55)(H,48,54)(H,51,52)(H,57,58)/t30-,31-,32-,33-,34-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(3-phenylpropanoylamino)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-(3-phenylpropanoylamino)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 806.96 g/mol, XLogP of 2.13, 24 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-(3-phenylpropanoylamino)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 166626159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).