2-[cyclopropylmethyl-[3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid

C18H29N5O3S — CID 122074783

About 2-[cyclopropylmethyl-[3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122074783) has the molecular formula C18H29N5O3S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[cyclopropylmethyl-[3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid
• PubChem CID: 122074783
• Molecular Formula: C18H29N5O3S
• Molecular Weight: 395.53 g/mol
• Exact Mass: 395.20
• IUPAC Name: 2-[cyclopropylmethyl-[3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid
• SMILES: CCC(CC)c1nnc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)s1
• InChI: InChI=1S/C18H29N5O3S/c1-3-12(4-2)16-21-22-18(27-16)20-17(26)19-13-7-14(8-13)23(10-15(24)25)9-11-5-6-11/h11-14H,3-10H2,1-2H3,(H,24,25)(H2,19,20,22,26)
• InChIKey: YMINXCKQOUSBPB-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.53
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid?

The IUPAC name of 2-[cyclopropylmethyl-[3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid (CID 122074783) is 2-[cyclopropylmethyl-[3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid.

What is the SMILES notation for 2-[cyclopropylmethyl-[3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid?

The canonical SMILES for 2-[cyclopropylmethyl-[3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid is CCC(CC)c1nnc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)s1.

What is the InChIKey of 2-[cyclopropylmethyl-[3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid?

The InChIKey is YMINXCKQOUSBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3S/c1-3-12(4-2)16-21-22-18(27-16)20-17(26)19-13-7-14(8-13)23(10-15(24)25)9-11-5-6-11/h11-14H,3-10H2,1-2H3,(H,24,25)(H2,19,20,22,26).

What are the key properties of 2-[cyclopropylmethyl-[3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid?

2-[cyclopropylmethyl-[3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 395.53 g/mol, XLogP of 2.89, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropylmethyl-[3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122074783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).