WELWNBGFZKAAAG-MZLICYQSSA-N

Name: WELWNBGFZKAAAG-MZLICYQSSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₅H₃₄ClF₂N₃O₅ — CID 146584251

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(3S)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid

SMILESCOC[C@H](N)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)C2CC(F)(F)C2)C1

InChIInChI=1S/C25H34ClF2N3O5/c1-30(23(35)20(29)14-36-2)24(11-16-4-6-18(26)7-5-16)8-3-9-31(15-24)22(34)19(10-21(32)33)17-12-25(27,28)13-17/h4-7,17,19-20H,3,8-15,29H2,1-2H3,(H,32,33)/t19-,20-,24+/m0/s1

InChIKeyWELWNBGFZKAAAG-MZLICYQSSA-N

MW530.01 g/mol

LogP2.81

Rot. Bonds10

About WELWNBGFZKAAAG-MZLICYQSSA-N

WELWNBGFZKAAAG-MZLICYQSSA-N (PubChem CID 146584251) has the molecular formula C₂₅H₃₄ClF₂N₃O₅ and a molecular weight of 530.01 g/mol. Its IUPAC name is (3S)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name	WELWNBGFZKAAAG-MZLICYQSSA-N
PubChem CID	146584251
Molecular Formula	C₂₅H₃₄ClF₂N₃O₅
Molecular Weight	530.01 g/mol
Exact Mass	529.22
IUPAC Name	(3S)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid
SMILES	COC[C@H](N)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)C2CC(F)(F)C2)C1
InChI	InChI=1S/C25H34ClF2N3O5/c1-30(23(35)20(29)14-36-2)24(11-16-4-6-18(26)7-5-16)8-3-9-31(15-24)22(34)19(10-21(32)33)17-12-25(27,28)13-17/h4-7,17,19-20H,3,8-15,29H2,1-2H3,(H,32,33)/t19-,20-,24+/m0/s1
InChIKey	WELWNBGFZKAAAG-MZLICYQSSA-N
XLogP	2.81
TPSA	113.17 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.01
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of WELWNBGFZKAAAG-MZLICYQSSA-N?

The IUPAC name of WELWNBGFZKAAAG-MZLICYQSSA-N (CID 146584251) is (3S)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid.

What is the SMILES notation for WELWNBGFZKAAAG-MZLICYQSSA-N?

The canonical SMILES for WELWNBGFZKAAAG-MZLICYQSSA-N is COC[C@H](N)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)C2CC(F)(F)C2)C1.

What is the InChIKey of WELWNBGFZKAAAG-MZLICYQSSA-N?

The InChIKey is WELWNBGFZKAAAG-MZLICYQSSA-N. The full InChI is InChI=1S/C25H34ClF2N3O5/c1-30(23(35)20(29)14-36-2)24(11-16-4-6-18(26)7-5-16)8-3-9-31(15-24)22(34)19(10-21(32)33)17-12-25(27,28)13-17/h4-7,17,19-20H,3,8-15,29H2,1-2H3,(H,32,33)/t19-,20-,24+/m0/s1.

What are the key properties of WELWNBGFZKAAAG-MZLICYQSSA-N?

WELWNBGFZKAAAG-MZLICYQSSA-N has a molecular weight of 530.01 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for WELWNBGFZKAAAG-MZLICYQSSA-N is sourced from PubChem (CID 146584251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 146584251 — identifiers, structure, computed properties (public domain)

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