(2S)-2-[[4-[[4-(cyclopentanecarbonylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoic acid

C32H30F2N6O8S — CID 137471835

About (2S)-2-[[4-[[4-(cyclopentanecarbonylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoic acid

(2S)-2-[[4-[[4-(cyclopentanecarbonylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoic acid (PubChem CID 137471835) has the molecular formula C32H30F2N6O8S and a molecular weight of 696.69 g/mol. Its IUPAC name is (2S)-2-[[4-[[4-(cyclopentanecarbonylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[4-(cyclopentanecarbonylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoic acid
• PubChem CID: 137471835
• Molecular Formula: C32H30F2N6O8S
• Molecular Weight: 696.69 g/mol
• Exact Mass: 696.18
• IUPAC Name: (2S)-2-[[4-[[4-(cyclopentanecarbonylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoic acid
• SMILES: Cn1ccc(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(NC(=O)C5CCCC5)cc4)cc3F)C(=O)O)cn2)c1=O
• InChI: InChI=1S/C32H30F2N6O8S/c1-39-13-12-28(41)40(32(39)46)27-11-6-18(17-35-27)14-26(31(44)45)37-30(43)22-15-24(34)25(16-23(22)33)38-49(47,48)21-9-7-20(8-10-21)36-29(42)19-4-2-3-5-19/h6-13,15-17,19,26,38H,2-5,14H2,1H3,(H,36,42)(H,37,43)(H,44,45)/t26-/m0/s1
• InChIKey: ZLCHKGBPBJDOTN-SANMLTNESA-N
• XLogP: 2.56
• TPSA: 198.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.69
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[4-(cyclopentanecarbonylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoic acid?

The IUPAC name of (2S)-2-[[4-[[4-(cyclopentanecarbonylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoic acid (CID 137471835) is (2S)-2-[[4-[[4-(cyclopentanecarbonylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[4-(cyclopentanecarbonylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoic acid?

The canonical SMILES for (2S)-2-[[4-[[4-(cyclopentanecarbonylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoic acid is Cn1ccc(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(NC(=O)C5CCCC5)cc4)cc3F)C(=O)O)cn2)c1=O.

What is the InChIKey of (2S)-2-[[4-[[4-(cyclopentanecarbonylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoic acid?

The InChIKey is ZLCHKGBPBJDOTN-SANMLTNESA-N. The full InChI is InChI=1S/C32H30F2N6O8S/c1-39-13-12-28(41)40(32(39)46)27-11-6-18(17-35-27)14-26(31(44)45)37-30(43)22-15-24(34)25(16-23(22)33)38-49(47,48)21-9-7-20(8-10-21)36-29(42)19-4-2-3-5-19/h6-13,15-17,19,26,38H,2-5,14H2,1H3,(H,36,42)(H,37,43)(H,44,45)/t26-/m0/s1.

What are the key properties of (2S)-2-[[4-[[4-(cyclopentanecarbonylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoic acid?

(2S)-2-[[4-[[4-(cyclopentanecarbonylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoic acid has a molecular weight of 696.69 g/mol, XLogP of 2.56, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[4-(cyclopentanecarbonylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 137471835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).