(4R)-5-amino-4-[[(2S)-2-[2-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid

C24H36N4O8S — CID 18653105

IUPAC(4R)-5-amino-4-[[(2S)-2-[2-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O)cc1
InChIInChI=1S/C24H36N4O8S/c1-14-8-10-17(11-9-14)37(34,35)28-18-6-4-5-7-20(18)36-16(3)24(33)26-15(2)23(32)27-19(22(25)31)12-13-21(29)30/h8-11,15-16,18-20,28H,4-7,12-13H2,1-3H3,(H2,25,31)(H,26,33)(H,27,32)(H,29,30)/t15-,16?,18+,19+,20+/m0/s1
InChIKeyVOPZRNOEWKFOGG-MOOYKMTQSA-N
MW540.64 g/mol
LogP0.33
Rot. Bonds13

About (4R)-5-amino-4-[[(2S)-2-[2-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid

(4R)-5-amino-4-[[(2S)-2-[2-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 18653105) has the molecular formula C24H36N4O8S and a molecular weight of 540.64 g/mol. Its IUPAC name is (4R)-5-amino-4-[[(2S)-2-[2-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-5-amino-4-[[(2S)-2-[2-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid
PubChem CID18653105
Molecular FormulaC24H36N4O8S
Molecular Weight540.64 g/mol
Exact Mass540.23
IUPAC Name(4R)-5-amino-4-[[(2S)-2-[2-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O)cc1
InChIInChI=1S/C24H36N4O8S/c1-14-8-10-17(11-9-14)37(34,35)28-18-6-4-5-7-20(18)36-16(3)24(33)26-15(2)23(32)27-19(22(25)31)12-13-21(29)30/h8-11,15-16,18-20,28H,4-7,12-13H2,1-3H3,(H2,25,31)(H,26,33)(H,27,32)(H,29,30)/t15-,16?,18+,19+,20+/m0/s1
InChIKeyVOPZRNOEWKFOGG-MOOYKMTQSA-N
XLogP0.33
TPSA193.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (4R)-5-amino-4-[[(2S)-2-[2-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-amino-4-[[(2S)-2-[2-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4R)-5-amino-4-[[(2S)-2-[2-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid (CID 18653105) is (4R)-5-amino-4-[[(2S)-2-[2-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4R)-5-amino-4-[[(2S)-2-[2-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4R)-5-amino-4-[[(2S)-2-[2-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid is Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O)cc1.
What is the InChIKey of (4R)-5-amino-4-[[(2S)-2-[2-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is VOPZRNOEWKFOGG-MOOYKMTQSA-N. The full InChI is InChI=1S/C24H36N4O8S/c1-14-8-10-17(11-9-14)37(34,35)28-18-6-4-5-7-20(18)36-16(3)24(33)26-15(2)23(32)27-19(22(25)31)12-13-21(29)30/h8-11,15-16,18-20,28H,4-7,12-13H2,1-3H3,(H2,25,31)(H,26,33)(H,27,32)(H,29,30)/t15-,16?,18+,19+,20+/m0/s1.
What are the key properties of (4R)-5-amino-4-[[(2S)-2-[2-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid?
(4R)-5-amino-4-[[(2S)-2-[2-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 540.64 g/mol, XLogP of 0.33, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-amino-4-[[(2S)-2-[2-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18653105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).