(2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-3-pyridin-3-ylpropanoic acid

C27H42N4O5S — CID 59187317

IUPAC(2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-3-pyridin-3-ylpropanoic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)N[C@@H](Cc1cccnc1)C(=O)O)C2
InChIInChI=1S/C27H42N4O5S/c1-26(2)20-11-12-27(26,3)23(16-20)29-24(32)21(14-18-8-5-4-6-9-18)30-37(35,36)31-22(25(33)34)15-19-10-7-13-28-17-19/h7,10,13,17-18,20-23,30-31H,4-6,8-9,11-12,14-16H2,1-3H3,(H,29,32)(H,33,34)/t20-,21+,22+,23+,27+/m1/s1
InChIKeyXYTYVEVWWTZSIW-BXOWXZKISA-N
MW534.72 g/mol
LogP3.17
Rot. Bonds11

About (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-3-pyridin-3-ylpropanoic acid

(2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-3-pyridin-3-ylpropanoic acid (PubChem CID 59187317) has the molecular formula C27H42N4O5S and a molecular weight of 534.72 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-3-pyridin-3-ylpropanoic acid
PubChem CID59187317
Molecular FormulaC27H42N4O5S
Molecular Weight534.72 g/mol
Exact Mass534.29
IUPAC Name(2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-3-pyridin-3-ylpropanoic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)N[C@@H](Cc1cccnc1)C(=O)O)C2
InChIInChI=1S/C27H42N4O5S/c1-26(2)20-11-12-27(26,3)23(16-20)29-24(32)21(14-18-8-5-4-6-9-18)30-37(35,36)31-22(25(33)34)15-19-10-7-13-28-17-19/h7,10,13,17-18,20-23,30-31H,4-6,8-9,11-12,14-16H2,1-3H3,(H,29,32)(H,33,34)/t20-,21+,22+,23+,27+/m1/s1
InChIKeyXYTYVEVWWTZSIW-BXOWXZKISA-N
XLogP3.17
TPSA137.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.72
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-3-pyridin-3-ylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-3-pyridin-3-ylpropanoic acid (CID 59187317) is (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-3-pyridin-3-ylpropanoic acid is CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)N[C@@H](Cc1cccnc1)C(=O)O)C2.
What is the InChIKey of (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is XYTYVEVWWTZSIW-BXOWXZKISA-N. The full InChI is InChI=1S/C27H42N4O5S/c1-26(2)20-11-12-27(26,3)23(16-20)29-24(32)21(14-18-8-5-4-6-9-18)30-37(35,36)31-22(25(33)34)15-19-10-7-13-28-17-19/h7,10,13,17-18,20-23,30-31H,4-6,8-9,11-12,14-16H2,1-3H3,(H,29,32)(H,33,34)/t20-,21+,22+,23+,27+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-3-pyridin-3-ylpropanoic acid?
(2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 534.72 g/mol, XLogP of 3.17, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 59187317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).