3-[(3S,4R)-4-[3-(carbamoylamino)-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoic acid

C27H30N4O5 — CID 11677570

IUPAC3-[(3S,4R)-4-[3-(carbamoylamino)-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoic acid
SMILESC[C@H]1CN(CC(C(=O)O)c2ccccc2)CC[C@H]1N(C(=O)c1ccco1)c1cccc(NC(N)=O)c1
InChIInChI=1S/C27H30N4O5/c1-18-16-30(17-22(26(33)34)19-7-3-2-4-8-19)13-12-23(18)31(25(32)24-11-6-14-36-24)21-10-5-9-20(15-21)29-27(28)35/h2-11,14-15,18,22-23H,12-13,16-17H2,1H3,(H,33,34)(H3,28,29,35)/t18-,22?,23+/m0/s1
InChIKeyVJBZLEXWRHIHQX-WUVXKSLISA-N
MW490.56 g/mol
LogP4.00
Rot. Bonds8

About 3-[(3S,4R)-4-[3-(carbamoylamino)-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoic acid

3-[(3S,4R)-4-[3-(carbamoylamino)-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoic acid (PubChem CID 11677570) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is 3-[(3S,4R)-4-[3-(carbamoylamino)-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(3S,4R)-4-[3-(carbamoylamino)-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoic acid
PubChem CID11677570
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name3-[(3S,4R)-4-[3-(carbamoylamino)-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoic acid
SMILESC[C@H]1CN(CC(C(=O)O)c2ccccc2)CC[C@H]1N(C(=O)c1ccco1)c1cccc(NC(N)=O)c1
InChIInChI=1S/C27H30N4O5/c1-18-16-30(17-22(26(33)34)19-7-3-2-4-8-19)13-12-23(18)31(25(32)24-11-6-14-36-24)21-10-5-9-20(15-21)29-27(28)35/h2-11,14-15,18,22-23H,12-13,16-17H2,1H3,(H,33,34)(H3,28,29,35)/t18-,22?,23+/m0/s1
InChIKeyVJBZLEXWRHIHQX-WUVXKSLISA-N
XLogP4.00
TPSA129.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-4-[3-(carbamoylamino)-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoic acid?
The IUPAC name of 3-[(3S,4R)-4-[3-(carbamoylamino)-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoic acid (CID 11677570) is 3-[(3S,4R)-4-[3-(carbamoylamino)-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(3S,4R)-4-[3-(carbamoylamino)-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(3S,4R)-4-[3-(carbamoylamino)-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoic acid is C[C@H]1CN(CC(C(=O)O)c2ccccc2)CC[C@H]1N(C(=O)c1ccco1)c1cccc(NC(N)=O)c1.
What is the InChIKey of 3-[(3S,4R)-4-[3-(carbamoylamino)-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoic acid?
The InChIKey is VJBZLEXWRHIHQX-WUVXKSLISA-N. The full InChI is InChI=1S/C27H30N4O5/c1-18-16-30(17-22(26(33)34)19-7-3-2-4-8-19)13-12-23(18)31(25(32)24-11-6-14-36-24)21-10-5-9-20(15-21)29-27(28)35/h2-11,14-15,18,22-23H,12-13,16-17H2,1H3,(H,33,34)(H3,28,29,35)/t18-,22?,23+/m0/s1.
What are the key properties of 3-[(3S,4R)-4-[3-(carbamoylamino)-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoic acid?
3-[(3S,4R)-4-[3-(carbamoylamino)-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoic acid has a molecular weight of 490.56 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-4-[3-(carbamoylamino)-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoic acid is sourced from PubChem (CID 11677570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).