(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(2-naphthalen-1-ylacetyl)amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C45H58N6O10 — CID 166635200

IUPAC(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(2-naphthalen-1-ylacetyl)amino]-5-oxopentanoyl]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)Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C45H58N6O10/c1-27(2)22-34(42(57)51-37(45(60)61)24-29-14-7-4-8-15-29)48-44(59)36(26-40(54)55)50-43(58)35(23-28-12-5-3-6-13-28)49-41(56)33(20-21-38(46)52)47-39(53)25-31-18-11-17-30-16-9-10-19-32(30)31/h4,7-11,14-19,27-28,33-37H,3,5-6,12-13,20-26H2,1-2H3,(H2,46,52)(H,47,53)(H,48,59)(H,49,56)(H,50,58)(H,51,57)(H,54,55)(H,60,61)/t33-,34-,35-,36-,37-/m0/s1
InChIKeyVIKZVKGWKYCKST-LTLCPEALSA-N
MW842.99 g/mol
LogP2.89
Rot. Bonds23

About (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(2-naphthalen-1-ylacetyl)amino]-5-oxopentanoyl]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-2-[(2-naphthalen-1-ylacetyl)amino]-5-oxopentanoyl]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 166635200) has the molecular formula C45H58N6O10 and a molecular weight of 842.99 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(2-naphthalen-1-ylacetyl)amino]-5-oxopentanoyl]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-2-[(2-naphthalen-1-ylacetyl)amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID166635200
Molecular FormulaC45H58N6O10
Molecular Weight842.99 g/mol
Exact Mass842.42
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(2-naphthalen-1-ylacetyl)amino]-5-oxopentanoyl]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)Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C45H58N6O10/c1-27(2)22-34(42(57)51-37(45(60)61)24-29-14-7-4-8-15-29)48-44(59)36(26-40(54)55)50-43(58)35(23-28-12-5-3-6-13-28)49-41(56)33(20-21-38(46)52)47-39(53)25-31-18-11-17-30-16-9-10-19-32(30)31/h4,7-11,14-19,27-28,33-37H,3,5-6,12-13,20-26H2,1-2H3,(H2,46,52)(H,47,53)(H,48,59)(H,49,56)(H,50,58)(H,51,57)(H,54,55)(H,60,61)/t33-,34-,35-,36-,37-/m0/s1
InChIKeyVIKZVKGWKYCKST-LTLCPEALSA-N
XLogP2.89
TPSA263.19 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.99
LogP ≤ 52.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(2-naphthalen-1-ylacetyl)amino]-5-oxopentanoyl]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-2-[(2-naphthalen-1-ylacetyl)amino]-5-oxopentanoyl]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-2-[(2-naphthalen-1-ylacetyl)amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 166635200) is (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(2-naphthalen-1-ylacetyl)amino]-5-oxopentanoyl]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-2-[(2-naphthalen-1-ylacetyl)amino]-5-oxopentanoyl]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-2-[(2-naphthalen-1-ylacetyl)amino]-5-oxopentanoyl]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)Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(2-naphthalen-1-ylacetyl)amino]-5-oxopentanoyl]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 VIKZVKGWKYCKST-LTLCPEALSA-N. The full InChI is InChI=1S/C45H58N6O10/c1-27(2)22-34(42(57)51-37(45(60)61)24-29-14-7-4-8-15-29)48-44(59)36(26-40(54)55)50-43(58)35(23-28-12-5-3-6-13-28)49-41(56)33(20-21-38(46)52)47-39(53)25-31-18-11-17-30-16-9-10-19-32(30)31/h4,7-11,14-19,27-28,33-37H,3,5-6,12-13,20-26H2,1-2H3,(H2,46,52)(H,47,53)(H,48,59)(H,49,56)(H,50,58)(H,51,57)(H,54,55)(H,60,61)/t33-,34-,35-,36-,37-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(2-naphthalen-1-ylacetyl)amino]-5-oxopentanoyl]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-2-[(2-naphthalen-1-ylacetyl)amino]-5-oxopentanoyl]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 842.99 g/mol, XLogP of 2.89, 23 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-2-[(2-naphthalen-1-ylacetyl)amino]-5-oxopentanoyl]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 166635200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).