(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-4-ylpropanoic acid

C₂₇H₄₂N₄O₅S — CID 59187366

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-4-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-4-ylpropanoic acid (PubChem CID 59187366) 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-4-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-4-ylpropanoic acid
• PubChem CID: 59187366
• Molecular Formula: C₂₇H₄₂N₄O₅S
• Molecular Weight: 534.72 g/mol
• Exact Mass: 534.29
• 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-4-ylpropanoic acid
• SMILES: CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)N[C@@H](Cc1ccncc1)C(=O)O)C2
• InChI: InChI=1S/C27H42N4O5S/c1-26(2)20-9-12-27(26,3)23(17-20)29-24(32)21(15-18-7-5-4-6-8-18)30-37(35,36)31-22(25(33)34)16-19-10-13-28-14-11-19/h10-11,13-14,18,20-23,30-31H,4-9,12,15-17H2,1-3H3,(H,29,32)(H,33,34)/t20-,21+,22+,23+,27+/m1/s1
• InChIKey: HDEKKTYMNZXVPF-BXOWXZKISA-N
• XLogP: 3.17
• TPSA: 137.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.72
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-4-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-4-ylpropanoic acid (CID 59187366) 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-4-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-4-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-4-ylpropanoic acid is CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)N[C@@H](Cc1ccncc1)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-4-ylpropanoic acid?

The InChIKey is HDEKKTYMNZXVPF-BXOWXZKISA-N. The full InChI is InChI=1S/C27H42N4O5S/c1-26(2)20-9-12-27(26,3)23(17-20)29-24(32)21(15-18-7-5-4-6-8-18)30-37(35,36)31-22(25(33)34)16-19-10-13-28-14-11-19/h10-11,13-14,18,20-23,30-31H,4-9,12,15-17H2,1-3H3,(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-4-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-4-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-4-ylpropanoic acid is sourced from PubChem (CID 59187366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59187366 — identifiers, structure, computed properties (public domain)

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