cis-(1S,5R)-3-methyl-5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

C48H46N4O6 — CID 143048094

IUPACcis-(1S,5R)-3-methyl-5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc3ccccc3c2)C[C@@H](C(=O)O)C[C@@H](C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc3ccccc3c2)C1
InChIInChI=1S/C48H46N4O6/c1-48(47(58)52-42(25-32-14-6-3-7-15-32)45(55)50-40-23-21-34-17-9-11-19-36(34)28-40)29-37(26-38(30-48)46(56)57)43(53)51-41(24-31-12-4-2-5-13-31)44(54)49-39-22-20-33-16-8-10-18-35(33)27-39/h2-23,27-28,37-38,41-42H,24-26,29-30H2,1H3,(H,49,54)(H,50,55)(H,51,53)(H,52,58)(H,56,57)/t37-,38+,41?,42+,48?/m1/s1
InChIKeyBDMGFVGFTUYWII-MLOHDOIKSA-N
MW774.92 g/mol
LogP7.53
Rot. Bonds13

About cis-(1S,5R)-3-methyl-5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,5R)-3-methyl-5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 143048094) has the molecular formula C48H46N4O6 and a molecular weight of 774.92 g/mol. Its IUPAC name is cis-(1S,5R)-3-methyl-5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,5R)-3-methyl-5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID143048094
Molecular FormulaC48H46N4O6
Molecular Weight774.92 g/mol
Exact Mass774.34
IUPAC Namecis-(1S,5R)-3-methyl-5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc3ccccc3c2)C[C@@H](C(=O)O)C[C@@H](C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc3ccccc3c2)C1
InChIInChI=1S/C48H46N4O6/c1-48(47(58)52-42(25-32-14-6-3-7-15-32)45(55)50-40-23-21-34-17-9-11-19-36(34)28-40)29-37(26-38(30-48)46(56)57)43(53)51-41(24-31-12-4-2-5-13-31)44(54)49-39-22-20-33-16-8-10-18-35(33)27-39/h2-23,27-28,37-38,41-42H,24-26,29-30H2,1H3,(H,49,54)(H,50,55)(H,51,53)(H,52,58)(H,56,57)/t37-,38+,41?,42+,48?/m1/s1
InChIKeyBDMGFVGFTUYWII-MLOHDOIKSA-N
XLogP7.53
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.92
LogP ≤ 57.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze cis-(1S,5R)-3-methyl-5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,5R)-3-methyl-5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,5R)-3-methyl-5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 143048094) is cis-(1S,5R)-3-methyl-5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,5R)-3-methyl-5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,5R)-3-methyl-5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is CC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc3ccccc3c2)C[C@@H](C(=O)O)C[C@@H](C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc3ccccc3c2)C1.
What is the InChIKey of cis-(1S,5R)-3-methyl-5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is BDMGFVGFTUYWII-MLOHDOIKSA-N. The full InChI is InChI=1S/C48H46N4O6/c1-48(47(58)52-42(25-32-14-6-3-7-15-32)45(55)50-40-23-21-34-17-9-11-19-36(34)28-40)29-37(26-38(30-48)46(56)57)43(53)51-41(24-31-12-4-2-5-13-31)44(54)49-39-22-20-33-16-8-10-18-35(33)27-39/h2-23,27-28,37-38,41-42H,24-26,29-30H2,1H3,(H,49,54)(H,50,55)(H,51,53)(H,52,58)(H,56,57)/t37-,38+,41?,42+,48?/m1/s1.
What are the key properties of cis-(1S,5R)-3-methyl-5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,5R)-3-methyl-5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 774.92 g/mol, XLogP of 7.53, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,5R)-3-methyl-5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 143048094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).