(3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid

C27H35N3O6S — CID 122586638

About (3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid

(3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid (PubChem CID 122586638) has the molecular formula C27H35N3O6S and a molecular weight of 529.66 g/mol. Its IUPAC name is (3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
• PubChem CID: 122586638
• Molecular Formula: C27H35N3O6S
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.22
• IUPAC Name: (3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
• SMILES: CC[C@H](CC(=O)O)c1ccc(N(CC)C2CCOCC2)c(NC(=O)Nc2ccc3c(c2)CS(=O)(=O)C3)c1
• InChI: InChI=1S/C27H35N3O6S/c1-3-18(15-26(31)32)19-6-8-25(30(4-2)23-9-11-36-12-10-23)24(14-19)29-27(33)28-22-7-5-20-16-37(34,35)17-21(20)13-22/h5-8,13-14,18,23H,3-4,9-12,15-17H2,1-2H3,(H,31,32)(H2,28,29,33)/t18-/m1/s1
• InChIKey: KTWSBXXWKXSXPU-GOSISDBHSA-N
• XLogP: 4.73
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid?

The IUPAC name of (3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid (CID 122586638) is (3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid.

What is the SMILES notation for (3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid?

The canonical SMILES for (3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid is CC[C@H](CC(=O)O)c1ccc(N(CC)C2CCOCC2)c(NC(=O)Nc2ccc3c(c2)CS(=O)(=O)C3)c1.

What is the InChIKey of (3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid?

The InChIKey is KTWSBXXWKXSXPU-GOSISDBHSA-N. The full InChI is InChI=1S/C27H35N3O6S/c1-3-18(15-26(31)32)19-6-8-25(30(4-2)23-9-11-36-12-10-23)24(14-19)29-27(33)28-22-7-5-20-16-37(34,35)17-21(20)13-22/h5-8,13-14,18,23H,3-4,9-12,15-17H2,1-2H3,(H,31,32)(H2,28,29,33)/t18-/m1/s1.

What are the key properties of (3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid?

(3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid has a molecular weight of 529.66 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 122586638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).